Solid State Theory

Theory of spin systems

• R. B. Creel and D. A. Drabold, Exact analytic solution to the spin-3/2 combined Zeeman-Quadrupole Hamiltonian, J. Mol. Struc. 111 85 (1983)
• D. A. Drabold, Easily evaluated expressions for second and fourth moments of resonant absorption spectra for spin systems, Phys. Rev. B 37 565 (1988)
•  D. A. Drabold, P. A. Fedders, Dipolar Broadening in Magnetically Diluted Lattices ,  Phys. Rev. B 37 3440 (1988)
• 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).
• 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).

Electron-phonon couplings for disordered systems

Locality of quantum mechanics in the solid state

• 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).
• 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).
• U. Stephan, R. M. Martin and D. A. Drabold,  Extended range computation of Wannier functions in amorphous semiconductors,  Phys. Rev. B 62 6885 (2000).
• 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).
• 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).
• P.Ordejon, D. A. Drabold, R. M. Martin, Linear Scaling Method for phonon calculations from electronic structure, Phys. Rev. Lett. 75 1324 (1995)
• X. Zhang and D. A. Drabold, Properties of the density matrix from realistic calculations, Phys. Rev. B 63 233109 (2001).
• 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).
• 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 dimensionsPhys. Rev. B 66  233101 (2002).
• D. A. Drabold, Invited Colloquium Paper: Topics in the theory of amorphous materials, European Physical Journal B 68 1 (2009).

Realistic calculations of Anderson Transition

• J. Dong and D. A. Drabold, Band tail states and the localized to extended transition in amorphous diamond, Phys. Rev. B 54 10284 (1996).
• J. Dong and D. A. Drabold, Atomistic structure of band tail states in amorphous silicon, Phys. Rev. Lett. 80 1928 (1998).
• J. Dong and D. A. Drabold, Band tail states and the Anderson transition in Amorphous SIlicon, J. Non. Cryst. Sol. 227-230 153 (1998).
• D. A. Drabold, U. Stephan, J. Dong and S. Nakhmanson, Electronic structure of amorphous silicon, J. Molecular Graphics and Modeling 17  285-291 (2000).
• D. A. Drabold, Anderson transition and thermal effects on electron states in amorphous Si, J. Non. Cryst. Sol.  266, 211 (2000 ).
• 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).

Failure of Born-Oppenheimer approximation and electronic diffusion from time-dependent Kohn-Sham equation.

• Jun Li and D. A. Drabold, Atomistic simulation of the finite-temperature Anderson localization problem, Phys. Stat. Sol. 233 10 (2002) .
• 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).
• 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).

Doping in amorphous semiconductors

• P. Stumm and D. A. Drabold, Structural and electronic properties of nitrogen doped fourfold amorphous carbon, Solid State Comm. 93  617 (1995).
• 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).
• P. A. Fedders and D. A. Drabold,  Theory of boron doping in a-Si:H, Phys. Rev. B 56 1864 (1997) .
• 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
• A. Pandey, N. Podraza and D. A. Drabold, Electrical activity of boron and phosphorous in hydrogenated amorphous silicon, Phys. Rev. Applied 2 054005 (2014).

Charge transport in amorphous semiconductors

Spatially resolved heat conduction in materials.

• A. Gautam, Y. Lee, C. Ugwumadu. K. Nepal, S. Nakhmanson and D. A. Drabold, Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials. Physica Status Solidi RRL 2400306 (2024). Open access here).
• C. Ugwumadu, A. Gautam, Y. Lee and D. A. Drabold, Spatially local estimates of the thermal conductivity of materials, Phys. Stat. Sol B (Online 8 Sept 2025). Notebook-lm summary here.

Ambiguity of the amorphous “ground state” and low energy excitations

• 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) .
• Y. Li and D. A. Drabold, Symmetry Breaking and low energy conformational fluctuations in amorphous graphene, Phys. Stat. Sol. B 250 1012 (2013).

Physical Origin of Meyer-Neldel Rule

• 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).

Summing divergent series

•  D. A. Drabold and G. L. Jones, Maximum-entropy approach to series extrapolation and analytic continuation, J. Phys. A: Math. Gen 24  4705 (1991).
• D. A. Drabold and G. L. Jones, Maximum-entropy in condensed matter theory [maxent90 proceedings, Kluwer, 1991],