E












 






(1) D. A. Drabold, Easily evaluated expressions for second and fourth moments of resonant absorption

spectra for spin systems, Phys. Rev. B 37 565 (1988)



(2)  D. A. Drabold, P. A. Fedders, Dipolar Broadening in Magnetically Diluted Lattices ,

Phys. Rev. B 37 3440 (1988)


(3) D. A. Drabold, P. A. Fedders, Nuclear spin-lattice relaxation times for mixtures of ortho and para H2:

High ortho concentration , Phys. Rev. B 39 1993 (1989).


(4)  D. A. Drabold, P. A. Fedders, Nuclear spin-lattice relaxation times for mixtures of ortho and

para H2 : II. Low ortho concentration , Phys. Rev. B 39 6325 (1989). 


(5)  D. A. Drabold, P. A. Fedders, O. F. Sankey and J. D. Dow, Convergence of force calculations

in non-crystalline silicon ,Phys. Rev. B 42 5345 (1990) .


(6)  O. F. Sankey, D. J. Niklewski, D. A. Drabold and J. D. Dow, Molecular dynamics determination

of electronic and vibrational spectra and equilibrium structures of small Si clusters ,

Phys. Rev. B 41 12750 (1990)



(7)  D. A. Drabold, P. A. Fedders, O. F. Sankey and J. D. Dow, Molecular dynamics

simulations of a-Si , Phys. Rev. B 42 5135 (1990) .


(8)  D. A. Drabold, O. F. Sankey, R. Wang and S. Klemm, Efficient ab initio molecular

dynamics simulations of carbon , Phys. Rev. B 43 5132 (1991) .


(9)  D. A. Drabold and G. L. Jones, Maximum-entropy approach to series extrapolation

and analytic continuation, J. Phys. A: Math. Gen 24  4705 (1991).


(10)D. A. Drabold and G. L. Jones, Maximum-entropy in condensed matter theory

[maxent90 proceedings, Kluwer, 1991], pdf here.


(11) D. A. Drabold, P. A. Fedders, S. Klemm, O. F. Sankey, The finite temperature properties

of amorphous silicon , Phys. Rev. Lett. 67 2179 (1991). 


(12)P. A. Fedders, Y. Fu, D. A. Drabold, The Atomistic origins of light induced defects in

amorphous Si, Phys. Rev. Lett. 68 1888 (1992). 


(13) P. A. Fedders, D. A. Drabold and S. Klemm, Defects, tight binding and first principles

molecular dynamics simulations of a-Si , Phys. Rev. B 45 4048 (1992). 


(14)R. B. Phillips, D. A. Drabold, T. Lenosky, G. B. Adams, O. F. Sankey, Electronic

Structure of Schwartzite , Phys. Rev. B (Rapid) 46 1941 (1993).



(15) G. B. Adams, O. F. Sankey, M. O’Keefe, J. B. Page and D. A. Drabold, Energetics of large

fullerenes: balls, tubes and capsules , Science 256 1792 (1992).


(16)D. A. Drabold, O. F. Sankey, Maximum-entropy approach for linear scaling

in the electronic structure problem , Phys. Rev. Lett. 70 3631 (1993).


(17) K. Kilian, D. A. Drabold and J. B. Adams, First principles simulations of a-Si and

a-Si:H surfaces , Phys. Rev. B 48 17393 (1993). 


(18)S. H. Yang, D. A. Drabold and J. B. Adams, Ab initio study of clean and hydrogenated

diamond (100) surface , Phys. Rev. B 48 5261 (1993). 


(19) P. A. Fedders and D. A. Drabold, Hydrogen and defects in first principles MD

generated a-Si:H , Phys. Rev. B 47 13277 (1993). 


(20)P. Ordejon, D. A. Drabold, M. Grumbach, R. M. Martin, Unconstrained minimization
approach for

electronic computations which scales linearly with system size, Phys. Rev. B 48 14646 (1993)


(21) D. A. Drabold, P. A. Fedders, P. Stumm, Structure, dynamics and
electronic properties of

diamond like amorphous carbon—Comment , Phys. Rev. Lett. 72 2666 (1994) .


(22)D. A. Drabold, P. Stumm, P. A. Fedders, Theory of diamond like

amorphous carbon , Phys. Rev. B 49 16415 (1994)



(23) O. F. Sankey, D. A. Drabold, A. Gibson, Projected random vectors and the recursion

method in the electronic structure problem , Phys. Rev. B 50 1376 (1994)


(24)A. Caro, D. A. Drabold and O. F. Sankey, Evidence of lattice instability of the Al-Si solid

solution: dynamical properties of the Si substitutional and Al vacancy, Phys. Rev. B 49 6647 (1994).


(25) D. R. Alfonso, S. Yang and D. A. Drabold, Ab initio studies of hydrocarbon absorption on

stepped diamond surfaces , Phys. Rev. B 50 15369 (1994).


(26)D. R. Alfonso, D. A. Drabold and S. E. Ulloa, Phonon modes of diamond (100) surfaces

from ab initio calculations , Phys. Rev. B 51 1989 (1995)


(27)P. Ordejon, D. A. Drabold, R, M. Martin, M. Grumbach, Linear system size scaling methods

for electronic structure calculations , Phys. Rev. B 51 1456 (1995)


(28)P.Ordejon, D. A. Drabold, R. M. Martin, Linear Scaling Method for

phonon calculations from electronic structure, Phys. Rev. Lett. 75 1324 (1995)



(29) P. Stumm and D. A. Drabold, Structural and electronic properties of nitrogen doped fourfold

amorphous carbon, Solid State Comm. 93  617 (1995).


(30)D. A. Drabold, P. Ordejon, J. Dong and R. M. Martin, Spectral properties of large fullerenes:

from cluster to crystal , Solid State Comm. 96 833 (1995). 




(31) J. Wang, D. A. Drabold, A. Rockett, Binding and diffusion of a Si adatom around type

A steps on Si(001) c(4x2), App. Phys. Lett. 66 1954 (1995).


(32)J. Wang, D. A. Drabold and A. Rockett, Binding and diffusion of a Si adatom around type

B steps on Si(001) c(4x2), Surf. Science 344 251 (1995).


(33) R. L. Cappelletti, M. Cobb, D. A. Drabold, W. A.Kamitakahara, A neutron scattering and

ab initio molecular dynamics study of vibrations in glassy GeSe2, Phys. Rev. B 52 9133 (1995). 


(34)D. R. Alfonso, D. A. Drabold, S. E. Ulloa, Structural, electronic and vibrational properties of

diamond (100), (110) and (111) surfaces from ab initio calculations, Phys. Rev. B 51 14669 (1995). 


(35)  J. Dong and D. A. Drabold, Band tail states and the localized to extended transition in

amorphous diamond, Phys. Rev. B 54 10284 (1996). 


(36)M. Cobb, D. A. Drabold and R. L. Cappelletti, Ab initio study of the structure, dynamics

and electronic states of g-GeSe2 , Phys. Rev. B 54 12162 (1996)


(37) D. A. Drabold, P. A. Fedders and M. P.  Grumbach Gap formation and defect

states in tetrahedral amorphous carbon Phys Rev B 54 5480-5484 (1996) 


(38)S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Structure and energetics of giant

fullerenes: an order N molecular dynamics study, Phys. Rev. B 53 2132 (1996).



(39) S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Order-N tight binding molecular

dynamics: application to giant fullerenes, Sci. Rep. RITU A41  163 (1996).


(40)P. A. Fedders and D. A. Drabold, Molecular dynamics investigation of conformational

fluctuations and low energy vibrational excitations in a-Si:H, Phys. Rev. B 53 3841 (1996) .


(41) J. Song, S. E. Ulloa and D. A. Drabold, Exciton-induced lattice relaxation and the electronic

and vibrational spectra of Si clusters, Phys. Rev. B 53 8042 (1996) .


(42)D. R. Alfonso, D. A. Drabold and S. E. Ulloa, Structure of diamond (100) stepped surfaces

from ab initio calculations, J. Phys. Cond. Matt. 8  641 (1996).


(43) D. R. Alfonso, C. Noguez, D. A. Drabold and S. E. Ulloa, First Principles studies of

hydrogenated Si(111) 7x7 , Phys. Rev. B 54 8028 (1996).


(44) D. A. Drabold, Electronic Structure Methods with applications to amorphous semiconductors

in Amorphous Insulators and Semiconductors, M. F. Thorpe and M. I Mitkova Eds, NATO

Advanced Study Institute Series, Kluwer, Dordrecht, 1997.


(45) H. Roder, R. N. Silver, Jian Jun Dong and D. A. Drabold, The Kernel Polynomial Method

for a non orthogonal electronic structure calculation of amorphous diamond,

Phys. Rev. B 55 15382 (1997).


(46)S. H. Yang, D. A. Drabold, J. B. Adams, P. Ordejon, K. Glassford, Density functional study

of small platinum clusters, J. Phys. Cond. Matt. 9 L39 (1997).


(47) P. Stumm and D. A. Drabold, Can Amorphous GaN serve as a useful
electronic material?

 Phys. Rev. Lett. 79 677 (1997).


(48)C. Cobb and D. A. Drabold, Ab initio study of liquid GeSe2,   Phys. Rev. B 56 3054 (1997)



(49) P. Stumm, D. A. Drabold, P. A. Fedders, Defects, doping and conduction mechanisms in

nitrogen doped tetrahedral amorphous carbon, J. App. Phys. 81  1289 (1997).


(50)P. A. Fedders and D. A. Drabold,  Theory of boron doping in a-Si:H, Phys. Rev. B 56 1864 (1997) .


(51) J. Dong and D. A. Drabold, Atomistic structure of band tail states in amorphous silicon,

Phys. Rev. Lett. 80 1928 (1998).



(52)U. Stephan and D. A. Drabold, Order N projection method for first principles calculation of

electronic quantities and Wannier functions, Phys. Rev. B 57 6391 (1998).



(53) J. Dong and D. A. Drabold, Ring formation and the structural and electronic properties of

tetrahedral amorphous carbon surfaces, Phys. Rev. B 57 15591 (1998).


(54)X. Zhang and D. A. Drabold, Evidence for valence alternation and a new model of amorphous

Se, J. Non. Cryst. Sol. 241 195 (1998).


(55) U. Stephan, D. A. Drabold and R. M. Martin, Improved accuracy and acceleration of variational

order N electronic structure computations by projection techniques, Phys. Rev. B 58 13472 (1998).


(56)S. Nakhmanson and D. A. Drabold, Approximate ab initio calculation of vibrational properties of

hydrogenated amorphous silicon with inner voids, Phys. Rev. B 58 15325 (1998).


(57) P. A. Fedders, D. A. Drabold and S. Nakhmanson, Theoretical study of band tail states in

amorphous Si, Phys. Rev. B 58 15624 (1998).


(58)D. A. Drabold and P. A. Fedders,  The electronic consequences of the mutual presence of

structural and thermal disorder,  Phys. Rev. B Rapid Comm. 60 R721 (1999)


(59) P. A. Fedders, D. A. Drabold, P. Ordejon, G. Fabricius, E. Artacho, D. Sanchez-Portal and

J. Soler, The application of the Local spin density approximation to amorphous Si and tetrahedral

amorphous carbon, Phys. Rev. B 60 10594 (1999).


(60)D. A. Drabold, U. Stephan, J. Dong and S. Nakhmanson, Electronic structure of amorphous

silicon,  J. Molecular Graphics and Modeling 17  285-291 (2000).



(61) M. Yu, S. E. Ulloa and D. A. Drabold, Local basis quasiparticle calculations and the dielectric

response function of Si clusters, Phys. Rev. B 61 2626 (2000).


(62)G. Fabricius, E. Artacho, D. Sanchez-Portal, P. Ordejon, D. A. Drabold and J. M. Soler, Atomic

layering at the liquid Si surface: a first principles simulation,   Phys. Rev. B 60 R16283 (1999).


(63) X. Zhang and D. A. Drabold, Direct molecular dynamic simulation of light induced structural

changes in amorphous selenium , Phys. Rev. Lett. 83 5042 (1999)

(64)D. A. Drabold, Molecular Dynamic simulations of network glasses in “ Insulating and

semiconducting glasses, P. Boolchand, Editor. World Scientific Press, Singapore (2000), pp. 607-652.


(65) U. Stephan, R. M. Martin and D. A. Drabold,  Extended range computation of Wannier

functions in amorphous semiconductors,  Phys. Rev. B 62 6885 (2000).


(66)D. A. Drabold, Anderson transition and thermal effects on electron states in amorphous

Si, J. Non. Cryst. Sol.  266, 211 (2000 ).


(67) S. Nakhmanson and D. A. Drabold, Computer Simulation of low energy excitations from voids

in amorphous Si, J. Non. Cryst. Sol. 266  156 (2000).


(68)S. Nakhmanson and D. A. Drabold, Low-temperature anomalous specific heat without tunneling

modes: a simulation for a-Si with voids, Phys. Rev. B 61 5376 (2000).


(69) N. Mousseau and D. A. Drabold, Numerical studies of the vibrational isocoordinate rule in

chalcogenide glass,  European Physical Journal B 17  667-671 (2000).


(70)Jun Li and D. A. Drabold, First principles study of glassy arsenic triselenide,

Phys. Rev. B 61 11998 (2000).


(71) D. A. Drabold, S. Nakhmanson and X. Zhang, Electronic structure of amorphous insulators

and photo structural effects in chalcogenide glasses, Properties and Applications of Amorphous

Materials, M. F. Thorpe and L. Tichy, Eds., NATO Science Series, II. Mathematics, Physics and

Chemistry, Vol 9 pp. 221-250 Kluwer (2001)


(72)H. Chen, K. Chen, D. A. Drabold and M. E. Kordesch, Bandgap engineering in amorphous

AlGaN alloys: Experiments and ab initio calculations, App. Phys. Lett. 77 1117-1119 (2000).


(73)X. Zhang and D. A. Drabold, Structural and electronic properties of glassy GeSe2 surfaces,

Phys. Rev. B 62 15695 (2000).


(74)M. Durandurdu, D. A. Drabold and N. Mousseau, Approximate ab initio calculations of electronic

structure of amorphous Si, Phys. Rev. B 62 15307 (2000).


(75) Jun Li and D. A. Drabold, Direct calculation of light induced structural change and diffusive

motion in glassy As2Se3 , Phys. Rev. Lett . 85 2785 (2000).


(76)X. Zhang and D. A. Drabold, Simulation of the response of amorphous Se to light,

Intl. J. Modern Phys. B 15 3190 (2001).


(77) S. M. Nakhmanson, N. Mousseau, G. T. Barkema, P. M. Voyles, D. A. Drabold, Low strain

models of paracrystalline silicon, Intl. J. Mod. Phys. B 15 3253 (2001).


(78)M. Durandurdu and D. A. Drabold, Ab initio simulation of first-order amorphous to amorphous

phase transition in silicon,  Phys. Rev. B 64 014101 (2001) .


(79) X. Zhang and D. A. Drabold, Properties of the density matrix from realistic calculations

Phys. Rev. B 63 233109 (2001).


(80)A. Demkov, X. Zhang and D. A. Drabold, First principles simulation and current-voltage

characteristic of atomistic metal-oxide-semiconductor structures, Phys. Rev. B 64 125306 (2001).


(81) P. M. Voyles, N. Zotov, S. M. Nakhmanson, D. A. Drabold, J. M. Gibson, M. M. J. Treacy, and

P. Keblinski, The Structure and Physical Properties of Paracrystalline Atomistic Models of Amorphous

Silicon, J. Applied Physics 90 , 4437 (2001).


(82)S. Nakhmanson, P. Voyles, N. Mousseau, G. Barkema and D. A. Drabold, Realistic models of

paracrystalline Si , Phys. Rev. B 63 235207 (2001).


(83) Jun Li and D. A. Drabold, Atomistic comparison between stoichiometric and non-stoichiometric

glasses: the cases of As2Se3 and As4Se4 , Phys. Rev. B 64 104206 (2001).


(84)G. Chen, H. Jain, S. Khalid, Jun Li,  D. A. Drabold and S. R. Elliott, Study of structural changes in

Amorphous As 2 Se 3 by EXAFS under in-situ laser irradiation,

Solid State Communications 120  149 (2001).


(85) M. Yu, C. Jayanthi, D. A. Drabold, and S. Y. Wu, Strain relaxation mechanisms and local

structural changes in SiGe alloys,  Phys. Rev. B 64 165205 (2001) .


(86)Jun Li, D. A. Drabold, S. Krishnaswami, G. Chen and H. Jain, Electronic structure of glassy

chalcogenides As2Se3 and AsSe: a joint theoretical and experimental study,

Phys. Rev. Letters 88 046803 (2002).


(87) M. Durandurdu and D. A. Drabold, Simulation of pressure-induced polyamorphism in a

chalcogenide glass  GeSe2, Phys. Rev. B 65 104208 (2002).


(88)S. Nakhmanson, N. Mousseau and D. A. Drabold,  Comment on Boson peak in amorphous

silicon: A numerical study  Phys. Rev. B 66 087201 (2002).


(89) S. N. Taraskin, D. A. Drabold and S. R. Elliott, Spatial decay of the single-particle density matrix

in insulators: analytic results in two and three dimensions,  Phys. Rev. Lett. 88 196405 (2002).



(90)S. D. Mahanti and D. A. Drabold, Defects in amorphous semiconductors , in Survey of

Semiconductor Physics: Electrons and other particles in semiconductors, Vol I , K. Boer editor,

pp 867-878 Wiley (2002); K. Kreher  and D. A. Drabold, Optical absorption  of disordered lattices, 

ibid . 845-854


(91) K. Chen and D. A. Drabold, First principles molecular dynamics study of amorphous

AlxGa1-x N alloys , J. App. Phys. 91  9743 (2002).


(92)M. Durandurdu and D. A. Drabold, Ab initio simulation of high pressure phases of GaAs,

Phys. Rev. B 66 045209 (2002).


(93) Murat Durandurdu and D. A. Drabold, First order pressure-induced polyamorphism in

germanium,  Phys. Rev. B 66 041201R (2002)


(94)Jun Li and D. A. Drabold, Atomistic simulation of the finite-temperature Anderson localization

problem, Phys. Stat. Sol. 233 10 (2002) .


(95) D. A. Drabold and Jun Li, Electrons and Phonons in amorphous silicon: deformation potentials

and solutions of the time-dependent Schrodinger equation,

MRS Conference Proceedings,  715  A14.1 (2002).


(96)M. Durandurdu and D. A. Drabold , Ab initio simulation of pressure-induced low-energy

excitations in amorphous silicon   Phys. Rev. B 66 155205 (2002)


(97)G. Chen, H. Jain, M Vlcek, S Khalid, DA Drabold and SR Elliott, Atomistic observation of

light-induced vector and scalar effects in a chalcogenide glass , National Synchrotron Light Source

Scientific Highlight, NSLS Activity Report (2002).


(98)S. N. Taraskin, P. A. Fry, D. A. Drabold and S. R. Elliott, Spatial decay of the single-particle

density matrix in metals: analytic results in two dimensions Phys. Rev. B 66  233101 (2002).


(99)M. Durandurdu and D. A. Drabold, Pressure-induced structural phase transition of paracrystalline

silicon, Phys Rev B 66 205204 (2002).


(100) D. A. Drabold, Jun Li and De Nyago Tafen, Simulations of AsSe Glasses

J. Phys. Cond. Matt. 15 S1529 (2003).


(101)D. A. Drabold, Approximate ab initio Simulations of amorphous silicon and glassy

chalcogenides,  Current Opinion in Solid State and Materials Science 5 509 (2002).


(102) G. Chen, H. Jain, M. Vlcek, S. Khalid, J. Li, D. A. Drabold and S. R. Elliott, Observation of

light polarization-dependent structural changes in chalcogenide glasses, App. Phys. Lett. 82 706 (2003).


(103) S. Blaineau, P. Jund and D. A. Drabold, Physical properties of GeS 2 glass using approximate

ab initio molecular dynamics  Phys Rev B 67 094204 (2002).


(104)M. Yu, C. S. Jayanthi, D. A. Drabold and S.-Y. Wu,  Enhanced Radiative Transition in Si-Ge

nanoclusters , Phys. Rev. B 68 035404 (2003).


(105)M. Durandurdu and D. A. Drabold, A theoretical investigation of amorphization and crystallization

in silicon phases, Phys. Rev. B 67 212101 (2003) .


(106) Jun Li and D. A. Drabold, A portrait of hopping between localized states: a density functional

simulation of the finite-temperature Anderson problem , Phys. Rev B 68 033103 (2003).


(107)K. Antoine, J. Li, D. A. Drabold and H. Jain, Photoinduced changes in the electronic

structure of As2Se3 glass   J. Non-Cryst. Sol. 326 : 248-256 (2003).


(108)G. Chen, H. Jain, M. Vlcek and D. A. Drabold, Study of light-induced vector changes in the

local atomic structure of As-Se glasses by EXAFS  J. Non-Cryst. Sol.   326 : 257-262 (2003)


(109)D. A. Drabold, Xiaodong Zhang and Jun Li, in A. Kolobov, Ed .

Photo-induced metastability in amorphous semiconductors, Wiley-VCH, Berlin, pp 260-276 (2003).


(110)D. Tafen and D. A. Drabold, Models of Binary glasses from Models of Tetrahedral Amorphous

Semiconductors,   Phys. Rev. B 68 165208 (2003).


(111) R. Atta-Fynn, P. Biswas, P. Ordejon and D. A. Drabold,

Systematic study of electron localization in an amorphous semiconductor,  

Phys Rev B 69 085207 (2004).


(112)P. Biswas, R. Atta-Fynn and D. A. Drabold, Realistic modeling of amorphous silicon from

reverse monte carlo approach, Phys. Rev. B 69 195207 (2004).


(113) R. Atta-Fynn, P. Biswas and D. A. Drabold, The electron-phonon coupling is large for

localized states, Phys. Rev. B 69 245204 (2004).



(114)J. J. Ludlam, S. N. Taraskin, S. R. Elliott and D. A. Drabold, Universal features of

eigenstates in disordered systems,  J. Phys. Cond. Matter 17 L321 (2005).



(115)D. Tafen and D. A. Drabold, New Models of Binary IV-VI Glasses, Phys. Rev. B 71 054206 (2005).


(116) P. Biswas, D. Tafen and D. A. Drabold, Experimentally Constrained Molecular Relaxation:

The Case of GeSe2 , Phys Rev B 71 054204 (2005).


(117) D. A. Drabold, P. Biswas, D. Tafen and R. Atta-Fynn, Recent developments in computer

modeling of amorphous materials



(118) P. Biswas, D. N. Tafen, R. Atta-Fynn and D. A. Drabold, Inclusion of experimental

information in first principles modeling of materials,  J. Phys. Cond. Matter 16 S5173 (2004).


(119) T. Abtew, P. Ordejon and D. A. Drabold, Thermally driven hopping and electron transport

in amorphous materials from density functional calculations,  J. Phys. Cond. Matter 16 S5289 (2004).


(120)D. N. Tafen, D. A. Drabold and M. Mitkova,  Silver transport in Ge x Se 1−x :Ag materials:

ab initio simulation of a solid electrolyte,  Phys. Rev. B 72 054206 (2005).



(121)K.Bandyopadhyay, A.K.Bhattacharya, Parthapratim Biswas, D.A.Drabold   Maximum

Entropy and the Problem of Moments: a Stable Algorithm , Phys Rev E 71 057701 (2005).


(122) T. Abtew, D. A. Drabold and P. C. Taylor, Studies of SiH2 and its potential role in light-induced

metastability in a-Si:H, Applied Physics Letters 86 241916 (2005).


(123)K. Antoine, H. Jain, D. A. Drabold. J. Li, M. Vlcek and A. C. Miller, Photoinduced changes in

the electronic structure of As4 Se3 glass , J. Non-Cryst. Sol. 349 162 (2004).


(124)D. N. Tafen, D. A. Drabold and M. Mitkova, Direct ab initio simulation of silver ion dynamics in

chalcogenide glasses, Phys. Stat. Sol. B 242 R55 (2005)


(125)D. A. Drabold, Review of Advances in Amorphous Semiconductors by Singh and Shimakawa ,

MRS Bulletin 30 616 (Aug 2005).


(126)T. Abtew and D. A. Drabold, Simulation of light-induced changes in hydrogenated amorphous

silicon, J. Phys Cond. Matt. 18 L1 (2006).


(127) T. Abtew and D. A. Drabold, Direct ab initio simulation of light-induced structural changes

in hydrogenated amorphous silicon, Phys. Rev. B 74 085201 (2006).


(128)
D. A. Drabold and S. K. Estreicher: Defect theory, an armchair history, in Theory of Defects

in Semiconductors, Edited by D. A. Drabold and S. K. Estreicher, Springer-Verlag (2006).


(129) D. A. Drabold and T. A. Abtew: Defects in amorphous semiconductors: amorphous silicon,

Edited by D. A. Drabold and S. K. Estreicher, Springer-Verlag (2006).


(130) D. A. Drabold and S. K. Estreicher, Theory of Defects in Semiconductors ,

Edited by D. A. Drabold and S. K. Estreicher,  Topics in Applied Physics 104 , Springer (2006).


(131)T. A. Abtew and D. A. Drabold, First principles molecular dynamics study of

amorphous SiGe alloys , Phys. Rev. B 75 045201 (2007)


(132)T. A. Abtew and D. A. Drabold, Light-induced structural changes in hydrogenated

amorphous silicon,  J. Optoelectron. Adv. Mater. 8 1979 (2006).


(133)T. A. Abtew, F. Inam and D. A. Drabold, Thermally stimulated H diffusion and emission

in hydrogenated amorphous silicon, Europhys. Lett. 79 36001 (2007).


(134)P. Biswas, R. Atta-Fynn and D. A. Drabold, Experimentally constrained molecular relaxaxation:

the case of a-Si,  Phys. Rev. B 76 125210 (2007).


(135)T. A. Abtew, M. Zhang and D. A. Drabold, Ab initio estimate of the temperature dependence

of electrical conductivity in a model disordered material: a-Si:H Phys. Rev. B 76 045212 (2007)



(136)P. Biswas, R. Atta-Fynn, S. Chakraborty and D. A. Drabold, Real space information from

fluctuation electron microscopy: application to amorphous silicon, J. Phys. Cond. Matt. 19 455202 (2007)


(137)F. Inam, D. A. Drabold, M. Shatnawi, D. Tafen, P. Chen and S. Billinge, Intermediate phase

in GeSe glasses: experiment and simulation  J. Phys. Cond. Matt. 19 455206 (2007).


(138)D. A. Drabold, T. A. Abtew, F. Inam and Y. Pan, Network structure and dynamics of

hydrogenated amorphous silicon J. Non-Cryst. 354 2149 (2008).


(139)T. A. Abtew, M. Zhang, P. Yue and D. A. Drabold, On the origin of the Meyer-Neldel rule

for the electrical conductivity in a-Si:H. J. Non-Cryst. Sol. 354 2909 (2008).


(140)F. Inam and D. A. Drabold, Theoretical study of an amorphous chalcogenide surface.

J. Non-Cryst. Sol. 354 2495 (2008)


(141)Y. Pan, M. Zhang and D. A. Drabold, Topological and topological-electronic correlations in

amorphous Si, J. Non. Cryst. Sol. 354 3480 (2008)


(142)J. R. Abelson, D. A. Drabold, S. R. Elliott, P. M. Voyles, Proceedings of the International

Conference on Nanoscale Order in Amorphous and Partially Ordered Solids, Trinity College,

Cambridge, UK, July 9-11, 2007. J. Phys. Cond. Matt. 19 450301 (2007).


(143)P. Biswas and D. A. Drabold, Inverse approach to atomistic modeling: applications to

amorphous silicon hydride and germanium diselenide,  J. Non. Cryst. Sol. 354 2697 (2008).


(144)Y. Pan, F. Inam, M. Zhang and D. A. Drabold, Atomistic origin of Urbach tails in amorphous

silicon, Phys. Rev. Lett. 100 206403 (2008).


(145)S. Chakraborty, D. C. Bobela, P. C. Taylor and D. A. Drabold, Voids in a-Si:H: comparison of

ab initio simulations and proton NMR, MRS Symp. Conf. Proc. 1066 A11-02 (2008).


(146)M. Zhang, Y. Pan, F. Inam and D. A. Drabold, A semi-quantitative scattering theory of

amorphous materials, Phys. Rev B 78 195208 (2008).


(147)D. A. Drabold, Invited Colloquium Paper: Topics in the theory of amorphous materials,

European Physical Journal B 68 1 (2009).


(148)F. Inam, G. Chen, D. N. Tafen and D. A. Drabold, Intermediate Phase in GeSe glasses,

a joint experimental and theoretical study, in Rigidity and Boolchand Intermediate Phases in

nanomaterials, INOE, Bucharest (2009).


(149)K. Antoine, H. Jain, M. Vlcek, S. D. Senanayake and D. A. Drabold, Chemical origin of

polarization-dependent photoinduced changes in aresenic selenide glass film via in situ synchrotron

X-Ray photoelectron spectroscopy, Phys. Rev. B 79 054204 (2009).


(150)P. Biswas, D. N. Tafen, F. Inam, B. Cai and D. A. Drabold, Materials modeling by design:

application to amorphous solids,  J. Phys. Cond. Matter 21 084207 (2009).


(151)F. Inam, G. Chen, D. N. Tafen and D. A. Drabold,  Competing stoichiometric phases and

the intermediate phase in GeSe glasses, Phys Stat Sol B 246 1849 (2009).


(152)I. Chaudhuri, F. Inam and D. A. Drabold, Ab initio determination of ion traps and the

dynamics of silver in silver-doped chalcogenide glass, Phys. Rev. B 79 100201(R) (2009).


(153)S. Chakraborty and D. A. Drabold, Static and dynamic properties of a-Si:H with voids,

Phys. Rev. B 79 115214 (2009).


(154)D. A. Drabold, DISCUS: an olympian toolkit for structural modeling, Book review in

Computing in Science and Engineering, May 2010 p7


(155)B. Cai and D. A. Drabold, Ab initio models of amorphous InN, Phys. Rev. B 79 195204 (2009).


(156)M. Zhang and D. A. Drabold, Electrical conductivity calculations: the role of degenerate and

resonant electron states, Phys. Rev. B 81 085210 (2010).


(157)M. Zhang and D. A. Drabold, Phonon-driven transport in amorphous semiconductors:

transition probabilities Eur. Phys. J B 77 7 (2010).


(158)F. Inam, J. P. Lewis and D. A. Drabold, Hidden structure in amorphous solids,

Phys. Stat. Sol. a 207 599 (2010).


(159)I. Santos, P. Castrillo, W. Windl, D. A. Drabold, L. Pelaz and L. A. Marques, Self Trapping

in B-doped a-Si: an intrinsic origin of low acceptor efficiency, Phys. Rev. B 81 033203 (2010).


(160)V. Kapko, D. A. Drabold and M. F. Thorpe, Electronic structure of a realistic model of

amorphous graphene, Phys. Stat. Sol. (b) 247 1197 (2010).


(161)M. Cliffe, M. T. Dove, D. A. Drabold and A. L. Goodwin, Structure determination of disordered

materials from diffraction data, Phys. Rev. Lett. 104 125501 (2010)


(162)M. Zhang and D. A. Drabold, Alternative approach to computing transport coefficients:

application to conductivity and Hall coefficient of hydrogenated amorphous silicon,

Phys. Rev. Lett. 105 186602 (2010).


(163)M. Zhang and D. A. Drabold,
Theory of charge carrier transport in systems with static

and thermal disorder, Phys. Stat. Sol. B 248 2015 (2011).


(164)D. A. Drabold, Y. Li and B. Cai, Urbach tails of amorphous silicon,  Phys. Rev. B 83 045201 (2011).


(165)B. Cai, D. A. Drabold and S. R. Elliott, Structural fingerprints of electronic and

optical changes in the phase change material Ge2Sb2Te5, Applied Phys. Lett. 97 191908 (2010).


(166)B. Cai, A. L. Goodwin and D. A. Drabold, Novel structural modeling techniques for

amorphous materials, Modeling and Simulation in Materials Science and Engineering 19 035010 (2011).


(167)G. Chen, F. Inam and D. A. Drabold, Structural origin of the intermediate phase in Ge-Se

glasses, App. Phys. Lett. 97 131901 (2010).


(168)M. Zhang and D. A. Drabold, Transport calculations in complex materials: a comparison of the

Kubo formula, the Kubo-Greenwood formula and the microscopic response method,

Phys Rev E 83 012103 (2011).


(169) B. Prasai and D. A. Drabold,   Ab initio simulation of solid electrolyte glasses,

Phys Rev B 83 094202 (2011).


(170)B. Cai, X. Zhang and D. A. Drabold, Building Block Modeling Technique: Application to

ternary chalcogenide glasses, Phys. Rev. B 83 092202 (2011).


(171)M. Zhang and D. A. Drabold, The work done by an external electromagnetic field

J. Phys. Cond. Matter 23 085801 (2011).


(172)F. Inam, J. P. Lewis and D. A. Drabold, Hidden Structure in Amorphous Solids, Phys.

Stat. Sol. Best of 2010, p S69-S74 (Special re-issue of #158 above).


(173)B. Cai and D. A. Drabold, The properties of amorphous GaN from ab initio simulation,

Phys. Rev. B 84 075216 (2011).


(174)B. Cai, B. Prasai and D. A. Drabold, Atomistic simulation of flash memory materials based

on chalcogenide glasses, in Flash Memory, INTECH, pp 241-262 (2011).


(175)Y. Li, F. Inam, A. Kumar, M. F. Thorpe and D. A. Drabold, Pentagonal puckering in a sheet of

amorphous graphene, Phys. Stat. Sol. B 248 2082 (2011).


(176)Bin Cai and D. A. Drabold, Electronic activity of boron and phosphorous dopants in a-Si and

a-Si:H,  MRS Proceedings, 1321, mrss11-1321-a10-01 doi:10.1557/opl.2011.1095


(177)J. P. Lewis, P. Jelínek, J. Ortega, A. A. Demkov, D. G. Trabada,B. Haycock, H. Wang,

G. B. Adams, J. K. Tomfohr, E. Abad, H. Wang, and D. A. Drabold, Advances and applications of

the FIREBALL ab initio tight binding method,  Phys. Stat. Sol. B 248 1989 (2011).


(178)B. Prasai, B. Cai, D. A. Drabold, M. K. Underwood and J. P. Lewis, Ab initio calculation of

structural and electronic properties of amorphous TiO2. MS&T-11 Conf. Proceedings  (6/2011).


(179)M. Zeleny, J. Hegedus, A. S. Foster, D. A. Drabold, S. R. Elliott, R. M. Niemenen, Ab initio

study of Cu diffusion in alpha cristobalite, New J. Phys. 14 113029 (2012).


(180)D. A. Drabold, A. Demkov, J. P. Lewis, J. Ortega, W. Windl and S. Lindsay, Dedication

(Festschrift honoring O. F. Sankey). Phys. Stat. Sol. B 248 1987 (2011).


(181)D. A. Drabold, Expert Opinion: Silicon: The gulf between crystalline and amorphous,

Phys. Stat. Solidi Rapid Research Letters 5 359 (2011).


(182)M. Zhang and D. A. Drabold, Temperature coefficient of resistivity in amorphous semiconductors,

EPL 98 17005 (2012).


(183)M. Zhang and D. A. Drabold, Approximate theory of temperature coefficient of resistivity and

conductivity for amorphous semiconductors, Phys. Rev. B 85 125135 (2012)


(184)B. Prasai, K. Underwood, B. Cai, J. P. Lewis and D. A. Drabold, First principles studies of

amorphous TiO2, J. Materials Science 47 7515 (2012).


(185)M. Zhang and D. A. Drabold, Radiation fields for nanoscale systems,

Phys. Stat. Sol. B 250 1052 (2013).


(186)Y. Li and D. A. Drabold, Symmetry Breaking and low energy conformational fluctuations

in amorphous graphene, Phys. Stat. Sol. B 250 1012 (2013).


(187)B. Prasai, G. Chen and D. A. Drabold, Direct ab initio molecular dynamic study of

ultrafast phase change in Ag-alloyed Ge2Sb2Te5, APL 102 041907 (2013)


(188)G. Pfanner, C. Freysoldt, C. Neugebauer, F. Inam, D. A. Drabold, K. Jarolimek, and M.

. Zeman, Dangling-bond defect in a-Si:H: Characterization of network and strain effects by

first-principles calculation of the EPR parameters, Phys. Rev. B 87 125308 (2013).


(189)D. A. Drabold and E. A. Davis, Honoring S. R. Elliott. Phys. Stat. Sol. B 250 923 (2013).


(190)B. Prasai, M. E. Kordesch, D. A. Drabold and G. Chen, Atomistic origin of rapid crystallization

of Ag-doped GeSbTe alloys: a joint experimental and theoretical study,

Phys. Stat. Sol. B 250 1785 (2013).


(191)B. J. Haycock, F. Land195.pdfer, M. Rice, B. Prasai, K. Prasai, D. A. Drabold and J. P. Lewis, High

throughput evaluation of potential of N doping of amorphous TiO2: a cheaper photocatalyst,

Phys. Stat. Sol B 251 1225 (2014).


(192)A. R. Barik, M. Bapna, D. A. Drabold and K. V. Adarsh, Ultrafast light induced unusually

broad transient absorption in the sub-bandgap region of GeSe2 thin film,

Nature Scientific Reports 4 3686 (2014).


(193)Y. Li and D. A. Drabold, Electronic signatures of Topological Disorder in Amorphous Graphene,

Institution of Engineering and Technology, circuits, devices and systems, IET Circuits, Devices and

Systems 9 13 (2015).


(194)Y. Li and D. A. Drabold, Effects of disorder on sp2 bonded carbon,

Handbook of Graphene Science, CRC Press (published May, 2016)


(195)A. Pandey, N. Podraza and D. A. Drabold, Electrical activity of boron and phosphorous in

hydrogenated amorphous silicon, Phys. Rev. Applied 2 054005 (2014).


(196)K. Prasai and D. A. Drabold, Simulations of silver-doped germanium selenide glasses and

their response to radiation, Nanoscale Research Letters 9 594 (2014).


(197)R. Sharma, K. Prasai, A. R. Barik, D. A. Drabold and K. V. Adarsh, Ultrafast defect dynamics:

a new approach for all optical switching employing amorphous Se, AIP Advances, July 2015.


(198)P. Biswas, R. Atta-Fynn and D. A. Drabold. Microstructure from joint analysis of experimental

data and ab initio interactions: hydrogenated amorphous silicon, J. App. Phys. 116 244305 (2014).


(199)P. Biswas and D. A. Drabold, Correlations between higher-order rings and microvoids in

hydrogenated amorphous silicon, MRS Fall 2014 Conf. Proceedings.

(200) K. Prasai, P. Biswas and D. A. Drabold, Sculpting the band gap, a computational approach,

Scientific Reports, 5 15522 (2015).


(201) A. Pandey, P. Biswas and D. A. Drabold, Force enhanced atomic refinement: application to

amorphous silica and amorphous silicon, Phys. Rev. B 92 155205 (2015).


(202) B. Prasai and D. A. Drabold Transition metals in Phase Change Memory Materials:

Impact upon Crystallization, in Molecular Dynamics Simulations of Disordered Materials, Edited by

Carlo Massobrio et al., Springer Series in Materials Science Vol 215, p 511 (2015).


(203) B. Bhattarai and D. A. Drabold, Vibrations in amorphous silica, J. Non. Cryst. Sol. 439 6 (2016).


(204) K. Prasai, P. Biswas and D. A. Drabold, Electronically designed amorphous carbon and silicon,

Phys. Stat. Sol. A 213 1653 (2016).


(205) K. Prasai, P. Biswas and D. A. Drabold. Electrons and Phonons in Amorphous Semiconductors,

invited Topical Review in Semicon. Sci. Tech. 31 073002 (2016).


(206) A. Pandey, P. Biswas and D. A. Drabold,  Inversion of diffraction data for amorphous materials,

Scientific Reports, 6 33731 (2016).


(207) A. Pandey, H. Scherich and D. A. Drabold, Models of Amorphous ZnO, J. Non. Cryst.

Sol. 455 98 (2017).


(208) D. A. Drabold, Computational design of amorphous materials, European Phase Change and

Ovonics Symposium Proceedings, Trinity College, Cambridge Sep. 2016.


(209) P. Biswas, D. Paudel, R. Atta-Fynn, D. A. Drabold and S. R. Elliott, Morphology of microvoids

in hydrogenated amorphous silicon: an ab initio study, Phys Rev Applied 7 024013 (2017).


(210) A. Pandey, P. Biswas and D. A. Drabold, Realistic inversion of diffraction data for an amorphous

solid: the case of silicon, Phys. Rev B 94 235208 (2016).


(211) B. Bhattarai and D. A. Drabold, Amorphous carbon at low densities: an ab initio study, Carbon

115, 532 (2017).


(212) R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, First-principles simulations of vibrational

decay and lifetimes in a-Si:H and a-Si:D, Phys Rev B 95 104205 (2017).


(213) K. Prasai, G. Chen and D. A. Drabold,Amorphous to amorphous insulator-metal transition in

GeSe:Ag glasses, Phys. Rev. Materials 1 015603 (2017)


(214) M. Sajadi, B. Bhattarai, D. A. Drabold, M. F. Thorpe and M. Wilson,Refining Glass Structure,

Phys Rev B 96 201405(R) (2017).


(215) D. K. Limbu, R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, Structural properties of

transition metal clusters via force-biased Monte Carlo and ab initio calculations: a comparative study,

Phys Rev B 96 174208 (2017).


(216) B. Bhattarai, A. Pandey and D. A. Drabold, Evolution of amorphous carbon across densities, an

inferential study, Submitted to Carbon.