Books and Book Chapters

  1. E. Schröder, V.R. Cooper, K. Berland, B.I. Lundqvist, P. Hyldgaard, and T. Thonhauser
    The vdW-DF Family of Nonlocal Exchange-Correlation Functionals, pp. 241 — 274,
    in Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications,
    eds. A.O. de la Roza and G.A. DiLabio, Elsevier, Amsterdam,
    ISBN 978-0-12-809835-6 (2017).
    DOI: 10.1016/B978-0-12-809835-6.00009-8
  2. D. Harrison, E. Welchman, Y.J. Chabal, and T. Thonhauser
    Materials for Hydrogen Storage, Vol. 5: Energy Storage, pp. 2665 — 2683,
    in Handbook of Clean Energy Systems, ed. J. Yan, Wiley, Hoboken, NJ,
    ISBN 978-1-11-899197-8 (2015).
    DOI: 10.1002/9781118991978.hces222
  3. T. Thonhauser
    Stress and Strain in Solids: A Formalism for the LAPW Method
    Shaker Verlag, Aachen, ISBN 978-3-8265-9690-2 (2001).

Amazon: http://a.co/i2taeyW


Papers

  1. E.M.A. Fuentes-Fernandez, S. Jensen, K. Tan,
    S. Zuluaga, H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal
    Controlling chemical reactions in confined environments:
    Water dissociation in MOF-74

    Apple. Sci. 8, 270 (2018).
    DOI: 10.3390/app8020270
  2. K. Tan, S. Jensen, S. Zuluaga, E.K. Chapman, H. Wang,
    R. Rahman, J. Cure, T.-H. Kim, J. Li, T. Thonhauser, and Y.J. Chabal
    Role of hydrogen bonding on transport of coadsorbed gases in
    metal-organic frameworks materials

    J. Am. Chem. Soc. 140, 856 (2018).
    DOI: 10.1021/jacs.7b09943
  3. P. Giannozzi et al.
    Advanced capabilities for materials modelling with Quantum ESPRESSO
    J. Phys.: Condens. Matter 29, 465901 (2017).
    DOI: 10.1088/1361-648X/aa8f79
  4. B. Li, X. Dong, H. Wang, D. Ma, K. Tan, S. Jensen, B.J. Delbert,
    J. Butler, J. Cure, Z. Shi, T. Thonhauser, Y.J. Chabal, Y. Han, and J. Li
    Capture of organic iodides from nuclear waste by
    metal-organic framework-based molecular traps

    Nature Commun. 8, 485 (2017).
    DOI: 10.1038/s41467-017-00526-3
  5. Y. Ihm, V.R. Cooper, L. Vlcek, P. Canepa, T. Thonhauser, J.H. Shim, and J.R. Morris
    Continuum model of gas uptake for inhomogeneous fluids
    J. Phys. Chem. C 121, 17625 (2017).
    DOI: 10.1021/acs.jpcc.7b04834
  6. K. Tan, S. Zuluaga, H. Wang, P. Canepa,
    K. Soliman, J. Cure, J. Li, T. Thonhauser, and Y.J. Chabal
    Interaction of acid gases SO2 and NO2 with coordinately unsaturated
    metal organic frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co)

    Chem. Mater. 29, 4227 (2017).
    DOI: 10.1021/acs.chemmater.7b00005
  7. Y. Lin, E. Welchman, T. Thonhauser, and W.L. Mao
    The structure and unconventional dihydrogen bonding of a
    pressure-stabilized hydrogen-rich (NH3BH3)(H2)x (x = 1.5) compound

    J. Mater. Chem. A 5, 7111 (2017).
    DOI: 10.1039/c7ta01005b
  8. E. Welchman and T. Thonhauser
    Decomposition mechanisms in metal borohydrides and their ammoniates
    J. Mater. Chem. A 5, 4084 (2017).
    DOI: 10.1039/C6TA09423F
  9. D. Harrison, E. Welchman, and T. Thonhauser
    H4-Alkanes: A new class of hydrogen storage material?
    Int. J. Hydrogen Energy 42, 2223 (2017).
    DOI: 10.1016/j.ijhydene.2016.12.144
  10. P.J. Diemer, J. Hayes, E. Welchman, R. Hallani, S.J. Pookpanratana,
    C.A. Hacker, C.A. Richter, J.E. Anthony, T. Thonhauser, and O.D. Jurchescu
    The influence of isomer purity on trap states and
    performance of organic thin-film transistors

    Adv. Electron. Mater. 3, 1600294 (2017).
    DOI: 10.1002/aelm.201600294
  11. K. Tan, S. Zuluaga, E. Fuentes, E.C. Mattson, J.-F. Veyan,
    H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal
    Trapping gases in metal-organic frameworks with a
    selective surface molecular barrier layer

    Nature Commun. 7, 13871 (2016).
    DOI: 10.1038/ncomms13871
  12. Z.A. Lamport, A.D. Broadnax, D. Harrison, K.J. Barth, L. Mendenhall,
    C.T. Hamilton, M. Guthold, T. Thonhauser, M.E. Welker, and O.D. Jurchescu
    Fluorinated benzalkylsilane molecular rectifiers
    Sci. Rep. 6, 38092 (2016).
    DOI: 10.1038/srep38092
  13. C.A. Arter, S. Zuluaga, D. Harrison, E. Welchman, and T. Thonhauser
    Fivefold increase of hydrogen uptake in MOF74 through linker decorations
    Phys. Rev. B 94, 144105 (2016).
    DOI: 10.1103/PhysRevB.94.144105
  14. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan,
    C.A. Arter, J. Li, Y.J. Chabal, and T. Thonhauser
    Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels
    J. Mater. Chem. A 4, 13176 (2016).
    DOI: 10.1039/C6TA04388G
  15. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan, J. Li, Y.J. Chabal, and T. Thonhauser
    Cluster assisted water dissociation mechanism in MOF-74 and controlling it using helium
    J. Mater. Chem. A 4, 11524 (2016).
    DOI: 10.1039/C6TA02501C
  16. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan,
    F. Xu, J. Li, Y.J. Chabal, and T. Thonhauser
    Understanding and controlling water stability of MOF-74
    J. Mater. Chem. A 4, 5176 (2016).
    DOI: 10.1039/C5TA10416E
  17. D. Harrison and T. Thonhauser
    Suppressing diborane production during the hydrogen release
    of metal borohydrides: The example of alloyed Al(BH4)3

    Int. J. Hydrogen Energy 41, 3571 (2016).
    DOI: 10.1016/j.ijhydene.2015.12.159
  18. T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schröder, and P. Hyldgaard
    Spin signature of nonlocal correlation binding in metal-organic frameworks
    Phys. Rev. Lett. 115, 136402 (2015).
    DOI: 10.1103/PhysRevLett.115.136402
  19. E. Welchman and T. Thonhauser
    Lowering the hydrogen desorption temperature
    of NH3BH3 through B-group substitutions

    J. Mater. Chem. A 3, 18528 (2015).
    DOI: 10.1039/c5ta02955d
  20. K. Berland, V.R. Cooper, K. Lee, E. Schröder,
    T. Thonhauser, P. Hyldgaard, and B.I. Lundqvist
    van der Waals forces in density functional theory: a review of the vdW-DF method
    Rep. Prog. Phys. 78, 066501 (2015).
    DOI: 10.1088/0034-4885/78/6/066501
  21. K. Tan, S. Zuluaga, Q. Gong, Y. Gao, N. Nijem, J. Li, T. Thonhauser, and Y.J. Chabal
    Competitive coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2,
    and CH4 in M-MOF-74 (M = Mg, Co, Ni): The role of hydrogen bonding

    Chem. Mater. 27, 2203 (2015).
    DOI: 10.1021/acs.chemmater.5b00315
  22. P. Canepa, K. Tan, Y. Du, H. Lu, Y.J. Chabal, and T. Thonhauser
    Structural, elastic, thermal, and electronic responses of
    small-molecule-loaded metal-organic framework materials

    J. Mater. Chem. A 3, 986 (2015).
    DOI: 10.1039/C4TA03968H
  23. S. Zuluaga, L.-H. Liu, N. Shafiq, S.M. Rupich,
    J.-F. Veyan, Y.J. Chabal, and T. Thonhauser
    Structural band-gap tuning in g-C3N4
    Phys. Chem. Chem. Phys. 17, 957 (2015).
    DOI: 10.1039/c4cp05164e
  24. K. Tan, N. Nijem, Y. Gao, S. Zuluaga, J. Li, T. Thonhauser, and Y.J. Chabal
    Water interactions in metal organic frameworks
    Cryst. Eng. Comm. 17, 247 (2015).
    DOI: 10.1039/C4CE01406E
  25. K. Tan, S. Zuluaga, Q. Gong, P. Canepa, H. Wang,
    J. Li, Y.J. Chabal, and T. Thonhauser
    Water reaction mechanism in metal organic frameworks
    with coordinatively unsaturated metal ions: MOF-74

    Chem. Mater. 26, 6886 (2014).
    DOI: 10.1021/cm5038183
  26. D. Harrison and T. Thonhauser
    Tuning the hydrogen desorption of Mg(BH4)2 through Zn alloying
    Phys. Rev. B 90, 125152 (2014).
    DOI: 10.1103/PhysRevB.90.125152
  27. E. Welchman, P. Giannozzi, and T. Thonhauser
    Positional disorder in ammonia borane at ambient conditions
    Phys. Rev. B 89, 180101(R) (2014).
    DOI: 10.1103/PhysRevB.89.180101
  28. K. Berland, C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist,
    E. Schröder, T. Thonhauser, and P. Hyldgaard
    van der Waals density functionals built upon the electron-gas
    tradition: Facing the challenge of competing interactions

    J. Chem. Phys. 140, 18A539 (2014).
    DOI: 10.1063/1.4871731
  29. S. Zuluaga, P. Canepa, K. Tan, Y.J. Chabal, and T. Thonhauser
    Study of van der Waals bonding and interactions in metal organic framework materials
    J. Phys.: Condens. Matter 26, 133002 (2014).
    DOI: 10.1088/0953-8984/26/13/133002
  30. K. Tan, P. Canepa, Q. Gong, J. Liu, D.H. Johnson, A. Dyevoich,
    P.K. Thallapally, T. Thonhauser, J. Li, and Y.J. Chabal
    Mechanism of preferential adsorption of SO2 into two
    microporous paddle wheel frameworks M(bdc)(ted)0.5

    Chem. Mater. 25, 4653 (2013).
    DOI: 10.1021/cm401270b
  31. P. Canepa, C.A. Arter, E.M. Conwill, D.H. Johnson,
    B.A. Shoemaker, K.Z. Soliman, and T. Thonhauser
    High-throughput screening of small-molecule adsorption in MOF
    J. Mater. Chem. A 1, 13597 (2013).
    DOI: 10.1039/c3ta12395b
  32. N. Nijem, P. Canepa, U. Kaipa, K. Tan, K. Roodenko, S. Tekarli, J. Halbert,
    I.W.H. Oswald, R.K. Arvapally, C. Yang, T. Thonhauser, M.A. Omary, and Y.J. Chabal
    Water cluster confinement and methane adsorption in the hydrophobic
    cavities of a fluorinated metal-organic framework

    J. Am. Chem. Soc. 135, 12615 (2013).
    DOI: 10.1021/ja400754p
  33. B. Kolb, M. Kertesz, and T. Thonhauser
    Binding interactions in dimers of phenalenyl and closed-shell analogues
    J. Phys. Chem. A 117, 3642 (2013).
    DOI: 10.1021/jp3095424
  34. M.G. Lopez, P. Canepa, and T. Thonhauser
    NMR study of small molecule adsorption in MOF-74-Mg
    J. Chem. Phys. 138, 154704 (2013).
    DOI: 10.1063/1.4800952
  35. P. Canepa, Y.J. Chabal, and T. Thonhauser
    When metal organic frameworks turn into linear magnets
    Phys. Rev. B 87, 094407 (2013).
    DOI: 10.1103/PhysRevB.87.094407
  36. P. Canepa, N. Nijem, Y.J. Chabal, and T. Thonhauser
    Diffusion of small molecules in metal organic framework materials
    Phys. Rev. Lett. 110, 026102 (2013).
    DOI: 10.1103/PhysRevLett.110.026102
  37. N. Nijem, P. Canepa, L. Kong, H. Wu, J. Li, T. Thonhauser, and Y.J. Chabal
    Spectroscopic characterization of van der Waals interactions in a metal
    organic framework with unsaturated metal centers: MOF-74-Mg

    J. Phys.: Condens. Matter 24, 424203 (2012).
    DOI: 10.1088/0953-8984/24/42/424203
  38. R. Sabatini, E. Kucukbenli, B. Kolb, T. Thonhauser, and S. de Gironcoli
    Structural evolution of amino acid crystals under
    stress from a non-empirical density functional

    J. Phys.: Condens. Matter 24, 424209 (2012).
    DOI: 10.1088/0953-8984/24/42/424209
  39. Q. Li and T. Thonhauser
    A theoretical study of the hydrogen-storage potential of (H2)4CH4
    in metal organic framework materials and carbon nanotubes

    J. Phys.: Condens. Matter 24, 424204 (2012).
    DOI: 10.1088/0953-8984/24/42/424204
  40. N. Nijem, H. Wu, P. Canepa, A. Marti, K.J. Balkus Jr., T. Thonhauser, J. Li, and Y.J. Chabal
    Tuning the gate opening pressure of metal-organic frameworks (MOFs)
    for the selective separation of hydrocarbon

    J. Am. Chem. Soc. 134, 15201 (2012).
    DOI: 10.1021/ja305754f
  41. K. Lee, B. Kolb, T. Thonhauser, D. Vanderbilt, and D.C. Langreth
    Structure and energetics of a ferroelectric organic crystal of
    phenazine and chloranilic acid

    Phys. Rev. B 86, 104102 (2012).
    DOI: 10.1103/PhysRevB.86.104102
  42. K. Tan, N. Nijem, P. Canepa, Q. Gong, J. Li, T. Thonhauser, and Y.J. Chabal
    Stability and hydrolyzation of metal organic frameworks
    with paddle-wheel SBUs upon hydration

    Chem. Mater. 24, 3153 (2012).
    DOI: 10.1021/cm301427w
  43. B. Kolb and T. Thonhauser
    Molecular biology at the quantum level: Can modern DFT forge the path?
    Nano LIFE 2, 1230006 (2012).
    DOI: 10.1142/S1793984412300063
  44. Y. Yao, N. Nijem, J. Li, Y.J. Chabal, D.C. Langreth, and T. Thonhauser
    Analyzing the frequency shift of physiadsorbed CO2 in metal
    organic framework materials

    Phys. Rev. B 85, 064302 (2012).
    DOI: 10.1103/PhysRevB.85.064302
  45. M.G. Lopez, D. Vanderbilt, T. Thonhauser, and I. Souza
    Wannier-based calculation of the orbital magnetization in crystals
    Phys. Rev. B 85, 014435 (2012).
    DOI: 10.1103/PhysRevB.85.014435
  46. Y. Lin, H. Ma, C.W. Matthews, B. Kolb, S. Sinogeikin, T. Thonhauser, and W.L. Mao
    Experimental and theoretical studies on a high pressure monoclinic
    phase of ammonia borane

    J. Phys. Chem. C 116, 2172 (2012).
    DOI: 10.1021/jp206726t
  47. Q. Li, B. Kolb, G. Roman-Perez, J.M. Soler, F. Yndurain,
    L. Kong, D.C. Langreth, and T. Thonhauser
    Ab initio energetics and kinetics study of H2 and CH4 in the SI clathrate hydrate
    Phys. Rev. B 84, 153103 (2011).
    DOI: 10.1103/PhysRevB.84.153103
  48. B. Kolb and T. Thonhauser
    van der Waals density functional study of energetic, structural,
    and vibrational properties of small water clusters and ice Ih

    Phys. Rev. B 84, 045116 (2011).
    DOI: 10.1103/PhysRevB.84.045116
  49. A. Bil, B. Kolb, R. Atkinson, D.G. Pettifor, T. Thonhauser, and A.N. Kolmogorov
    van der Waals interactions in the ground state of Mg(BH4)2
    from density functional theory

    Phys. Rev. B 83, 224103 (2011).
    DOI: 10.1103/PhysRevB.83.224103
  50. T. Thonhauser
    Theory of orbital magnetization in solids
    Int. J. Mod. Phys. B 25, 1429 (2011).
    DOI: 10.1142/S0217979211058912
  51. D. Ceresoli, N. Marzari, M.G. Lopez, and T. Thonhauser
    Ab initio converse NMR approach for pseudopotentials
    Phys. Rev. B 81, 184424 (2010).
    DOI: 10.1103/PhysRevB.81.184424
  52. M. Mura, A. Gulans, T. Thonhauser, and L. Kantorovich
    Role of van der Waals interaction in forming molecule-metal junctions:
    flat organic molecules on the Au(111) surface

    Phys. Chem. Chem. Phys. 12, 4759 (2010).
    DOI: 10.1039/b920121a
  53. T. Thonhauser, D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt
    A converse approach to the calculation of NMR shielding tensors
    J. Chem. Phys. 131, 101101 (2009).
    DOI: 10.1063/1.3216028
  54. S. Li, V.R. Cooper, T. Thonhauser, B.I. Lundqvist, and D.C. Langreth
    Stacking interactions and DNA intercalation
    J. Phys. Chem. B 113, 11166 (2009).
    DOI: 10.1021/jp905765c
  55. T. Thonhauser, D. Ceresoli, and N. Marzari
    NMR shifts for polycyclic aromatic hydrocarbons from first-principles
    Int. J. Quantum Chem. 109, 3336 (2009).
    DOI: 10.1002/qua.21941
  56. D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper,
    M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P.G. Moses,
    E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser
    A density functional for sparse matter
    J. Phys.: Condens. Matter 21, 084203 (2009).
    DOI: 10.1088/0953-8984/21/8/084203
  57. S. Li, V.R. Cooper, T. Thonhauser, A. Puzder, and D.C. Langreth
    A density functional theory study of the benzene-water complex
    J. Phys. Chem. A 112, 9031 (2008).
    DOI: 10.1021/jp801693p
  58. V.R. Cooper, T. Thonhauser, and D.C. Langreth
    An application of the van der Waals density functional:
    Hydrogen bonding and stacking interactions between nucleobases

    J. Chem. Phys. 128, 204102 (2008).
    DOI: 10.1063/1.2924133
  59. J. Hooper, V.R. Cooper, T. Thonhauser, N.A. Romero, F. Zerilli, and D.C. Langreth
    Predicting C-H/pi interactions with nonlocal density functional theory
    ChemPhysChem 9, 891 (2008).
    DOI: 10.1002/cphc.200700715
  60. V.R. Cooper, T. Thonhauser, A. Puzder, E. Schröder,
    B.I. Lundqvist, and D.C. Langreth
    Stacking interactions and the twist of DNA
    J. Am. Chem. Soc. 130, 1304 (2008).
    DOI: 10.1021/ja0761941
  61. T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D.C. Langreth
    Van der Waals density functional: Self-consistent potential
    and the nature of the van der Waals bond

    Phys. Rev. B 76, 125112 (2007).
    DOI: 10.1103/PhysRevB.76.125112
  62. T. Thonhauser and D. Vanderbilt
    Insulator/Chern-insulator transition in the Haldane model
    Phys. Rev. B 74, 235111 (2006).
    DOI: 10.1103/PhysRevB.74.235111
  63. D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta
    Orbital magnetization in crystalline solids: Multi-band
    insulators, Chern insulators, and metals

    Phys. Rev. B 74, 024408 (2006).
    DOI: 10.1103/PhysRevB.74.024408
  64. T. Thonhauser and K.M. Rabe
    Fcc breathing instability in BaBiO3 from first principles
    Phys. Rev. B 73, 212106 (2006).
    DOI: 10.1103/PhysRevB.73.212106
  65. T. Thonhauser, A. Puzder, and D.C. Langreth
    Interaction energies of monosubstituted benzene
    dimers via nonlocal density functional theory

    J. Chem. Phys. 124, 164106 (2006).
    DOI: 10.1063/1.2189230
  66. T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta
    Orbital magnetization in periodic insulators
    Phys. Rev. Lett. 95, 137205 (2005).
    DOI: 10.1103/PhysRevLett.95.137205
  67. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt
    Orbital magnetization in extended systems
    ChemPhysChem 6, 1815 (2005).
    DOI: 10.1002/cphc.200400641
  68. T. Thonhauser and G.D. Mahan
    Predicted Raman spectra of Si [111] nanowires
    Phys. Rev. B 71, 081307(R) (2005).
    DOI: 10.1103/PhysRevB.71.081307
  69. T. Thonhauser, G.D. Mahan, L. Zikatanov, and J. Roe
    Improved supercooling in transient thermoelectrics
    Appl. Phys. Lett. 85, 3247 (2004).
    DOI: 10.1063/1.1806276
  70. C. Ambrosch-Draxl, T. Thonhauser, and E.Ya. Sherman
    The role of doping and pressure in Hg based high Tc
    cuprates: A theoretical study

    Current Appl. Phys. 8, 149 (2008).
    DOI: 10.1016/j.cap.2007.04.016
  71. V. Bellini, F. Manghi, T. Thonhauser, and C. Ambrosch-Draxl
    Structure optimization effects on the electronic and
    vibrational properties of Bi2Sr2CaCu2O8

    Phys. Rev. B 69, 184508 (2004).
    DOI: 10.1103/PhysRevB.69.184508
  72. T. Thonhauser, T.J. Scheidemantel, and J.O. Sofo
    Improved thermoelectric devices using bismuth alloys
    Appl. Phys. Lett. 85, 588 (2004).
    DOI: 10.1063/1.1775286
  73. C. Ambrosch-Draxl, E.Y. Sherman, H. Auer, and T. Thonhauser
    Hole doping and inhomogeneous charge distribution in
    high Tc cuprates investigated from first principles

    J. Supercond. 17, 215 (2004).
    DOI: 10.1023/B:JOSC.0000021216.28351.e7
  74. C. Ambrosch-Draxl , E.Ya. Sherman, H. Auer, and T. Thonhauser
    Pressure-induced hole doping of the Hg-based cuprate superconductors
    Phys. Rev. Lett. 92, 187004 (2004).
    DOI: 10.1103/PhysRevLett.92.187004
  75. T. Thonhauser, H. Auer, E.Ya. Sherman, and C. Ambrosch-Draxl
    First-principles study of HgBa2Can-1CunO2n+2 under pressure
    Phys. Rev. B 69, 104508 (2004).
    DOI: 10.1103/PhysRevB.69.104508
  76. C. Ambrosch-Draxl, E.Ya. Sherman, H. Auer, and T. Thonhauser
    First-principles study on the creation of holes in high Tc cuprates
    phys. stat. sol. (b) 241, 1199 (2004).
    DOI: 10.1002/pssb.200304485
  77. T. Thonhauser and G.D. Mahan
    Phonon modes in Si [111] nanowires
    Phys. Rev. B 69, 075213 (2004).
    DOI: 10.1103/PhysRevB.69.075213
  78. T. Thonhauser
    Influence of negative pressure on thermoelectric properties of Sb2Te3
    Solid State Commun. 129, 249 (2004).
    DOI: 10.1016/j.ssc.2003.10.006
  79. G.D. Mahan, G.S. Jeon, and T. Thonhauser
    Influence of stress on thermoelectric properties of antimony telluride
    Mat. Res. Soc. Symp. Proc. 793, S10.1.1 (2004).
    DOI: 10.1557/PROC-793-S10.1
  80. T. Thonhauser and G.D. Mahan
    Influence of stress on the power factor of antimony telluride
    Proceedings of the 22. International Conference on Thermoelectrics,
    La Grande-Motte, France, IEEE, p. 19 (2003).
    DOI: 10.1109/ICT.2003.1287439
  81. T. Thonhauser, G.S. Jeon, G.D. Mahan, and J.O. Sofo
    Stress-induced defects in Sb2Te3
    Phys. Rev. B 68, 205207 (2003).
    DOI: 10.1103/PhysRevB.68.205207
  82. T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser,
    J.V. Badding, and J.O. Sofo
    Transport coefficients from first-principles calculations
    Phys. Rev. B 68, 125210 (2003).
    DOI: 10.1103/PhysRevB.68.125210
  83. T. Thonhauser, T.J. Scheidemantel, J.O. Sofo, J.V. Badding, and G.D. Mahan
    Thermoelectric properties of Sb2Te3 under pressure and uniaxial stress
    Phys. Rev. B 68, 085201 (2003).
    DOI: 10.1103/PhysRevB.68.085201
  84. T. Thonhauser and C. Ambrosch-Draxl
    Doping dependence of the electronic structure and the
    Raman-active modes in La2-xBaxCuO4

    Phys. Rev. B 67, 134508 (2003).
    DOI: 10.1103/PhysRevB.67.134508
  85. T. Thonhauser, C. Ambrosch-Draxl, and D.J. Singh
    Stress and pressure within the linearized-augmented plane-wave method
    Solid State Commun. 124, 275 (2002).
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