BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

CASTEP Publications 2002

  1. M. P. Chichkine, M. M. De Souza, E. M. Sankara Narayanan,
    Growth of Precursors in Silicon Using Pseudopotential Calculations,
    Phys. Rev. Lett. 88 (2002) 085501.
  2. Z. Mao, S. B. Sinnott,
    Predictions of a Spiral Diffusion Path for Nonspherical Organic Molecules in Carbon Nanotubes,
    Phys. Rev. Lett. 89 (2002) 278301.
  3. C. F. Herrmann, D. Chen, J. J. Boland,
    Spontaneous Roughening: Fundamental Limits in Si(100) Halogen Etch Processing,
    Phys. Rev. Lett. 89 (2002) 096102.
  4. T. Nakamura, T. Suemasu, K. Takakura, F. Hasegawa, A. Wakahara, M. Imai,
    Investigation of the energy band structure of orthorhombic BaSi2 by optical and electrical measurements and theoretical calculations,
    Appl. Phys. Lett. 81 (2002) 1032.
  5. D. Stoeffler,
    First-principle investigation of barrier height fluctuations in metal/oxide heterojunctions in relation with large tunnel current fluctuations,
    Europhys. Lett. 59 (2002) 742.
  6. T. Iitaka, T. Ebisuzaki,
    First-principles calculation of elastic properties of solid argon at high pressures,
    Phys. Rev. B65 (2002) 012103.
  7. I. I. Oleinik, E. Y. Tsymbal, D. G. Pettifor,
    Atomic and electronic structure of Co/SrTiO3/Co magnetic tunnel junctions,
    Phys. Rev. B65 (2002) 020401.
  8. P. T. Jochym, K. Parlinski,
    Elastic properties and phase stability of AgBr under pressure,
    Phys. Rev. B65 (2002) 024106.
  9. J. Muscat, A. Hung, S. Russo, I. Yarovsky,
    First-principles studies of the structural and electronic properties of pyrite FeS2 ,
    Phys. Rev. B65 (2002) 054107.
  10. M. Konôpka, I. Stich, K. Terakura,
    Structure and dynamics of atomic hydrogen on NiAl(110),
    Phys. Rev. B65 (2002) 125418.
  11. H. Moriwake, I. Tanaka, F. Oba, Y. Koyama, H. Adachi,
    Formation energy of Cr/Al vacancies in spinel MgCr2O4 and MgAl2O4 by first-principles calculations,
    Phys. Rev. B65 (2002) 153103.
  12. O. Gülseren, T. Yildirim, S. Ciraci,
    Systematic ab initio study of curvature effects in carbon nanotubes,
    Phys. Rev. B65 (2002) 153405.
  13. D. Chen, J. J. Boland,
    Chemisorption-induced disruption of surface electronic structure: Hydrogen adsorption on the Si(100)-2×1 surface,
    Phys. Rev. B65 (2002) 165336.
  14. N. D. Drummond, G. J. Ackland,
    Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials,
    Phys. Rev. B65 (2002) 184104.
  15. A. B. Preobrajenski, A. S. Vinogradov, S. L. Molodtsov, S. K. Krasnikov, T. Chassé, R. Szargan, C. Laubschat,
    Molecular effects in solid NaNO3 observed by x-ray absorption and resonant Auger spectroscopy,
    Phys. Rev. B65 (2002) 205116.
  16. J. Muscat, V. Swamy, N. M. Harrison,
    First-principles calculations of the phase stability of TiO2 ,
    Phys. Rev. B65 (2002) 224112.
  17. J. A. Rodriguez, J. Hrbek, Z. Chang, J. Dvorak, T. Jirsak, A. Maiti,
    Importance of O vacancies in the behavior of oxide surfaces: Adsorption of sulfur on TiO2 (110),
    Phys. Rev. B65 (2002) 235414.
  18. M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw,
    Density-functional simulations of lithium intercalation in rutile,
    Phys. Rev. B65 (2002) 235423.
  19. P. Sen, O. Gülseren, T. Yildirim, I. P. Batra, S. Ciraci,
    Pentagonal nanowires: A first-principles study of the atomic and electronic structure,
    Phys. Rev. B65 (2002) 235433.
  20. M. A. Mäki-Jaskari, T. T. Rantala,
    Theoretical study of oxygen-deficient SnO2 (110) surfaces,
    Phys. Rev. B65 (2002) 245428.
  21. M. P. Chichkine, M. M. De Souza,
    Dynamics of self-interstitial cluster formation in silicon,
    Phys. Rev. B66 (2002) 045205.
  22. V. M. K. Bagci, O. Gülseren, T. Yildirim, Z. Gedik, S. Ciraci,
    Metal nanoring and tube formation on carbon nanotubes,
    Phys. Rev. B66 (2002) 045409.
  23. H. C. Hsueh, J. Crain, G. Y. Guo, H. Y. Chen, C. C. Lee, K. P. Chang, H. L. Shih,
    Magnetism and mechanical stability of α-iron,
    Phys. Rev. B66 (2002) 052420.
  24. K. Albe, A. Klein,
    Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS2 ,
    Phys. Rev. B66 (2002) 073413.
  25. P. Foury-Leylekian, E. Sandré, S. Ravy, J.-P. Pouget,
    Sliding charge density wave in the monophosphate tungsten bronze (PO2)4(WO3)2 m with alternate stacking of m = 4 and m = 6 WO3 layers,
    Phys. Rev. B66 (2002) 075116.
  26. J. Zhao, J. P. Lu,
    Pressure-induced metallization in solid boron,
    Phys. Rev. B66 (2002) 092101.
  27. O. Gülseren, T. Yildirim, S. Cirac,
    Effects of hydrogen adsorption on single-wall carbon nanotubes: Metallic hydrogen decoration,
    Phys. Rev. B66 (2002) 121401.
  28. K. Tatsumi, I. Tanaka, H. Adachi, M. Yoshiya,
    Atomic structures and bondings of β- and spinel-Si 6– z Al z O z N 8– z by first-principles calculations
    Phys. Rev. B66 (2002) 165210.
  29. W. Schneider, S. L. Molodtsov, J. Boysen, J. -J. Hinarejos, C. Laubschat, A. B. Preobrajenski, M. Richter, T. Chasse,
    Electronic and crystalline structure at the surface of epitaxial films of DyNi grown on W(110),
    Phys. Rev. B66 (2002) 245406.
  30. D. L. Cheung, S. J. Clark, M. R. Wilson,
    Parametrization and validation of a force field for liquid-crystal forming molecules,
    Phys. Rev. E65 (2002) 051709.
  31. S. Hao, N.-X. Chen,
    Atomistic simulation on the phase stability, site preference and lattice parameters for Nd(Fe,T) 12 with Nd(Fe,Ti) 12 N x ,
    Phys. Letters A 297 (2002) 110.
  32. H. Ohta, M. Orita, M. Hirano, I. Yagi, K. Ueda, H. Hosono,
    Electronic structure and optical properties of SrCu2O2 ,
    J. Appl. Phys. 91 (2002) 3074.
  33. E. Vázquez, J. Tagüeña-Martínez, L. E. Sansores, C. Wang,
    Surface relaxation effects on the properties of porous silicon,
    J. Appl. Phys. 91 (2002) 3085.
  34. P. W. Peacock, J. Robertson,
    Band offsets and Schottky barrier heights of high dielectric constant oxides,
    J. Appl. Phys. 92 (2002) 4712.
  35. T. Hamada,
    Ab initio pseudopotential study of a model tetracene/ZnSe organic-inorganic superlattice: Its electronic structure and optical responses,
    J. Appl. Phys. 92 (2002) 5779.
  36. Y. K. Kuo, W. W. Lin,
    Band-Gap Bowing Parameter of the Al x Ga 1-x N Derived from Theoretical Simulation,
    Japan. J. Appl. Phys. 41 (2002) 73.
  37. Y. K. Kuo, W. W. Lin,
    Band-Gap Bowing Parameter of the Al x In 1-x N Derived from Theoretical Simulation,
    Japan. J. Appl. Phys. 41 (2002) 5557.
  38. M. Luszczek, R. Laskowski,
    The Influence of Pr-Ba Disorder on the Electronic Structure of PrBa2Cu3O7 ,
    Phys. Stat. Sol. B 230 (2002) R1.
  39. H. Khosroabadi, M. R. Mohammadi Zadeh, M. Akhavan,
    Charge density distribution with pressure in Y-123,
    Physica B 321 (2002) 360.
  40. A. Mokhtari, H. Akbarzadeh,
    Electronic and structural properties of β-Be3N2 ,
    Physica B 324 (2002) 305.
  41. H. Khosroabadi, M. R. Mohammadi Zadeh, M. Akhavan,
    Structural and electronic properties of YBa2Cu3O7 under high pressures,
    Physica C 370 (2002) 85.
  42. Q. Zhang, N. Kioussis, S. G. Demos, H. B. Radousky,
    New evidence of the displacive feature of the ferroelectric transition in KDP-type crystals,
    J. Phys. : Cond. Matt. 14 (2002) L89.
  43. R. Astala, P. D. Bristowe,
    First principles calculations of niobium substitution in strontium titanate,
    J. Phys. : Cond. Matt. 14 (2002) L149.
  44. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne,
    First-principles simulation: ideas, illustrations and the CASTEP code,
    J. Phys. : Cond. Matt. 14 (2002) 2717.
  45. M. D. Segall,
    Applications of ab initio atomistic simulations to biology,
    J. Phys. : Cond. Matt. 14 (2002) 2957.
  46. R. Astala, P. D. Bristowe,
    First-principles calculations of an oxygen deficient Sigma = 3(111)[10-1] grain boundary in strontium titanate,
    J. Phys. : Cond. Matt. 14 (2002) 6455.
  47. H. S. Domingos, J. M. Carlsson, P. D. Bristowe, B. Hellsing,
    Charge accumulation and barrier formation at grain boundaries in ZnO decorated with bismuth,
    J. Phys. : Cond. Matt. 14 (2002) 12717.
  48. R. Astala, P. D. Bristowe,
    A computational study of twist boundary structures in strontium titanate,
    J. Phys. : Cond. Matt. 14 (2002) 13635.
  49. T. Yildirim, O. Gulseren,
    First-principles zone-center theory of superconductivity in MgB2 ,
    Appl. Phys. A 74 (2002) 945.
  50. T. Klüner, N. Govind, Y. A. Wang, E. A. Carter,
    Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states,
    J. Chem. Phys. 115 (2002) 42.
  51. C. J. Zhang, P. Hu,
    Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations,
    J. Chem. Phys. 116 (2002) 322.
  52. C. J. Zhang, P. Hu,
    The possibility of single C-H bond activation in CH4 on a MoO3 -supported Pt catalyst: A density functional theory study,
    J. Chem. Phys. 116 (2002) 4281.
  53. R. J. Baxter, P. Hu,
    Insight into why the Langmuir-Hinshelwood mechanism is generally preferred,
    J. Chem. Phys. 116 (2002) 4379.
  54. S. Yamagishi, S. J. Jenkins, D. A. King,
    Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir{100},
    J. Chem. Phys. 117 (2002) 819.
  55. J. A. Rodriguez, A. Etxeberria, L. González, A. Maiti,
    Structural and electronic properties of PbTiO3 , PbZrO3 , and PbZr0.5Ti0.5O3 : First-principles density-functional studies,
    J. Chem. Phys. 117 (2002) 2699.
  56. Z. Lin, Z. Wang, H. Yang, C. Chen, M. H. Lee,
    Mechanism for linear and nonlinear optical effects in SrBe3O4 crystal,
    J. Chem. Phys. 117 (2002) 2809.
  57. R. Burch, S. T. Daniells, P. Hu,
    N2 O and NO2 formation on Pt(111): A density functional theory study,
    J. Chem. Phys. 117 (2002) 2902.
  58. M. A. Petersen, D. T. P. Watson, S. J. Jenkins, D. A. King,
    Long-range ordering of methylidyne on Pt{110}(1×2),
    J. Chem. Phys. 117 (2002) 3951.
  59. Z.-P. Liu, P. Hu,
    Mechanism of H2 metabolism on Fe-only hydrogenases,
    J. Chem. Phys. 117 (2002) 8177.
  60. B. J. Teppen, C.-H. Yu, S. Q. Newton, D. M. Miller, L. Schäfer,
    Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontronite,
    J. Phys. Chem. A 106 (2002) 5498.
  61. P. Broqvist, I. Panas, E. Fridell, H. Persson,
    NO x Storage on BaO(100) Surface from First Principles: a Two Channel Scenario,
    J. Phys. Chem. B 106 (2002) 137.
  62. L. Bernasconi, P. A. Madden,
    Structure and Short Timescale Ion Dynamics of Potassium-Ammonia Graphite Intercalation Compounds,
    J. Phys. Chem. B 106 (2002) 1161.
  63. J. C. Conesa,
    Computer Modeling of allo-Si and allo-Ge Polymorphs,
    J. Phys. Chem. B 106 (2002) 3402.
  64. K. Ikarashi, J. Sato, H. Kobayashi, N. Saito, H. Nishiyama, Y. Inoue,
    Photocatalysis for Water Decomposition by RuO2 -Dispersed ZnGa2O4 with d10 Configuration,
    J. Phys. Chem. B 106 (2002) 9048.
  65. A. Ionescu, A. Allouche, J.-P. Aycard, M. Rajzmann, F. Hutschka,
    Study of gamma-Alumina Surface Reactivity: Adsorption of Water and Hydrogen Sulfide on Octahedral Aluminum Sites,
    J. Phys. Chem. B 106 (2002) 9359.
  66. G. Liu, J. A. Rodriguez, Z. Chang, J. Hrbek, L. González,
    Adsorption of Methanethiol on Stoichiometric and Defective TiO2 (110) Surfaces: A Combined Experimental and Theoretical Study,
    J. Phys. Chem. B 106 (2002) 9883.
  67. H. Kato, H. Kobayashi, A. Kudo,
    Role of Ag + in the Band Structures and Photocatalytic Properties of AgMO3 ,
    J. Phys. Chem. B 106 (2002) 12441.
  68. S. Stackhouse, P. V. Coveney,
    Study of Thermally Treated Lithium Montmorillonite by Ab Initio Methods,
    J. Phys. Chem. B 106 (2002) 12470.
  69. L. Bernasconi, P. A. Madden,
    A Theoretical Study of the Electronic and Optical Properties of the Graphite Intercalation Compound K(NH3)4C24,
    J. Phys. Chem. B 106 (2002) 12916.
  70. Y. Aray, J. Rodriguez, D. Vega, S. Coll, E. N. Rodriguez-Arias, F. Rosillo,
    Adsorption of Thiophene on the RuS2 (100) and (111) Surfaces: A Laplacian of the Electronic Charge Density Study,
    J. Phys. Chem. B 106 (2002) 13242.
  71. A. Chatterjee, Y. Onodera, T. Ebina, T. Iwasaki,
    Topotactic valence manipulation to design strontium manganate: a first principle study,
    Chem. Phys. Lett. 362 (2002) 151.
  72. B. Montanari, N. M. Harrison,
    Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations,
    Chem. Phys. Lett. 364 (2002) 528.
  73. J. A. Rodriguez, J. García, L. González,
    Electronic and chemical properties of mixed-metal oxides: adsorption of SO2 on SrTiO3 (0 0 1),
    Chem. Phys. Lett. 365 (2002) 380.
  74. A. Aguado, L. Bernasconi, P. A. Madden,
    A transferable interatomic potential for MgO from ab initio molecular dynamics,
    Chem. Phys. Lett. 365 (2002) 380.
  75. J. A. Rodriguez, J. C. Hanson, A. I. Frenkel, J. Y. Kim, M. Pérez,
    Experimental and Theoretical Studies on the Reaction of H2 with NiO: Role of O Vacancies and Mechanism for Oxide Reduction,
    J. Amer. Chem. Soc. 124 (2002) 346.
  76. Z.-P. Liu, P. Hu,
    A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization and Electronic Structure of the Redox States,
    J. Amer. Chem. Soc. 124 (2002) 5175.
  77. J. A. Rodriguez, G. Liu, T. Jirsak, J. Hrbek, Z. Chang, J. Dvorak, A. Maiti,
    Activation of Gold on Titania: Adsorption and Reaction of SO2 on Au/TiO2 (110),
    J. Amer. Chem. Soc. 124 (2002) 5242.
  78. P. Persson, S. Lunell, L. Ojamäe,
    Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(10-10) surfaces,
    Int. J. Quant. Chem. 89 (2002) 172.
  79. D. R. Allan, S. J. Clark, A. Dawson, P. A. McGregor, S. Parsons,
    Comparison of the high-pressure and low-temperature structures of sulfuric acid,
    J. Chem. Soc. Dalton Transactions 8 (2002) 1867.
  80. J. C. Collings, K. P. Roscoe, E. G. Robins, A. S. Batsanov, L. M. Stimson, J. A. K. Howard, S. J. Clark, T. B. Marder,
    Arene-perfluoroarene interactions in crystal engineering 8: structures of 11 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons,
    New J. Chemistry 26 (2002) 1740.
  81. P. Broqvist, I. Panas, H. Persson,
    A DFT Study on CO Oxidation over Co3O4 ,
    J. Catalysis 210 (2002) 198.
  82. C. J. Zhang, M. Lynch, P. Hu,
    A density functional theory study of stepwise addition reactions in ammonia synthesis on Ru(0001),
    Surf. Sci. 496 (2002) 221.
  83. J. Robinson, D. P. Woodruff,
    The local adsorption geometry of CH3 and NH3 on Cu(111): a density functional theory study,
    Surf. Sci. 498 (2002) 203.
  84. S. J. Jenkins, D. A. King,
    Formation of interface states on a half-metal surface,
    Surf. Sci. 501 (2002) L185.
  85. S. J. Jenkins, D. A. King,
    Theory of CO adsorption on Co{10-10},
    Surf. Sci. 504 (2002) 138.
  86. K. Suzuki, Y. Kuroiwa, S. Takami, M. Kubo, A. Miyamoto,
    Combinatorial computational chemistry approach to the design of cathode materials for a lithium secondary battery,
    Appl. Surf. Sci. 189 (2002) 313.
  87. J. Tani, H. Kido,
    Geometrical and Electronic Structures of β-FeSi 1.875 X 0.125 (X = B, N, Al or P),
    Jpn. J. Appl. Phys. 41 (2002) 6426.
  88. J. Robertson, P. W. Peacock, M. D. Towler, R. Needs,
    Electronic structure of p-type conducting transparent oxides,
    Thin Solid Films 411 (2002) 96.
  89. V. Milman,
    Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling,
    Acta Cryst. B 58 (2002) 437.
  90. J. A. Kaduk,
    Terephthalate salts of dipositive cations,
    Acta Cryst. B 58 (2002) 815.
  91. D. R. Allan, S. J. Clark, A. Dawson, P. A. McGregor, S. Parsons,
    Pressure-induced polymorphism in phenol,
    Acta Cryst. B 58 (2002) 1018.
  92. M. A. Neumann, C. Tedesco, S. Destri, D. R. Ferro, W. Porzio,
    Bridging the gap - structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first-principles DFT calculations and Rietveld refinement,
    J. Appl. Crystallogr. 35 (2002) 296.
  93. L. Bernasconi, P. A. Madden, M. Wilson,
    Ionic to molecular transition in AlCl3 : an examination of the electronic structure,
    PhysChemComm (2002) paper 1.
  94. F. Claeyssens, N. L. Allan, P. W. May, P. Ordejón, J. M. Oliva
    Solid phosphorus carbide?,
    Chemical Communications 21 (2002) 2494.
  95. M. Alfredsson, C. R. A. Catlow, A. Paulidou, R. M. Nix,
    Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3 {001} surface,
    Chemical Communications 18 (2002) 2128.
  96. A. Hofmann, S. J. Clark, M. Oppel, I. Hahndorf,
    Hydrogen adsorption on the tetragonal ZrO2 (101) surface: a theoretical study of an important catalytic reactant,
    Phys. Chem. Chem. Phys. 4 (2002) 3500.
  97. M. Alfredsson, C. R. A. Catlow,
    A comparison between metal supported c-ZrO2 and CeO2 ,
    Phys. Chem. Chem. Phys. 4 (2002) 6100.
  98. T. Yildirim, O. Gulseren,
    A simple theory of 40K superconductivity in MgB2 : first-principles calculations of Tc , its dependence on boron mass and pressure,
    J. Phys. Chem. Solids 63 (2002) 2201.
  99. A. Flemström, T. K. Hirsch, L. Sehlstedt, S. Lidin, L. Ojamäe,
    Effects from hydrogen bonds on water structure in (H3O)2[Mo6Cl8X6y H2 O X=Cl
  100. Solid State Sciences 4 (2002) 1017.
  101. H. C. Kandpal, R. Seshadri,
    First-principles electronic structure of the delafossites ABO2 (A=Cu, Ag, Au; B=Al, Ga, Sc, In, Y): evolution of d 10 ¯ d 10 interactions,
    Solid State Sciences 4 (2002) 1045.
  102. K. Scheerschmidt, D. Conrad, A. Belov,
    Atomic processes at bonded Si-interfaces studied by molecular dynamics: tayloring densities and bandgaps?,
    Computat. Mater. Sci. 24 (2002) 33.
  103. M. V. Koudriachova, N. M.Harrison, S. W. de Leeuw,
    Structural deformations in lithium doped titanium dioxide,
    Computat. Mater. Sci. 24 (2002) 235.
  104. H. Pinto, R. M. Nieminen,
    Density-functional study of impurity-related DX centers in CdF2 ,
    Computat. Mater. Sci. 25 (2002) 404.
  105. J. A. Ascencio, V. Rodriguez-Lugo, C. Angeles, T. Santamaria, V. M. Castano,
    Theoretical analysis of hydroxylapatite and its main precursors by quantum mechanics and HREM image simulation,
    Computat. Mater. Sci. 25 (2002) 413.
  106. B. Winkler, V. Milman,
    Density functional study of the polymorphism of Cs2C2 and Rb2C2 ,
    Solid State Commun. 121 (2002) 155.
  107. Z. Jiang, X. Xu, H. Wu, F. Zhang, Z. Jin,
    Ab initio calculation of SiC polytypes,
    Solid State Commun. 123 (2002) 263.
  108. J. Zhao, B. Liu, H. Zhai, R. Zhou, G. Ni, Z. Xu,
    Magic numbers and a growth pathway of high-nuclearity titanium carbide clusters,
    Solid State Commun. 124 (2002) 253.
  109. K. Tatsumi, I. Tanaka, H. Adachi, F. Oba, T. Sekine,
    Theoretical Prediction of Post-Spinel Phases of Silicon Nitride,
    J. Amer. Ceram. Soc. 85 (2002) 7.
  110. I. Tanaka, K. Tatsumi, M. Nakano, H. Adachi, F. Oba,
    First-Principles Calculations of Anion Vacancies in Oxides and Nitrides,
    J. Amer. Ceram. Soc. 85 (2002) 68.
  111. F. Oba, K. Tatsumi, I. Tanaka, H. Adachi,
    Effective Doping in Cubic Si3N4 and Ge3N4 : A First-Principles Study,
    J. Amer. Ceram. Soc. 85 (2002) 97.
  112. Z. Mao, S. B. Sinnott, E. C. Dickey,
    Ab Initio Calculations of Pristine and Doped Zirconia Sigma=5 (310)/[001] Tilt Grain Boundaries,
    J. Amer. Ceram. Soc. 85 (2002) 1594.
  113. J. M. Carlsson, H. S. Domingos, B. Hellsing, P. D. Bristowe,
    Electronic Structure of a Bi-Doped Sigma=13 Tilt Grain Boundary in ZnO,
    Interface Science 13 (2002) 143.
  114. H. S. Domingos, P. D. Bristowe, J. M. Carlsson, B. Hellsing,
    Segregation Effects at a High-Angle Twist Boundary in ZnO,
    Interface Science 13 (2002) 231.
  115. R. Dewarrat, J. Robertson,
    Binding and surface diffusion of SiH3 radicals on a growing a-Si:H surface,
    J. Non-Cryst. Solids 299-302 (2002) 48.
  116. T. Morishita,
    Phase transitions of liquid phosphorus: constant-pressure first-principles molecular dynamics simulations,
    J. Non-Cryst. Solids 312-314 (2002) 22.
  117. B. Winkler, V. Milman, M. Kunz,
    Theoretical investigation of Ca(OH)2 -II,
    Eur. J. Mineralogy 14 (2002) 557.
  118. Y. Imai, A. Watanabe,
    Energetics of alkaline-earth metal silicides calculated using a first-principle pseudopotential method,
    Intermetallics 10 (2002) 333.
  119. K. Wright, R. T. Cygan, B. Slater,
    Impurities and nonstoichiometry in the bulk and on the surface of dolomite,
    Geochimica et Cosmochimica Acta 66 (2002) 2541.
  120. J. Zhao, A. Buldum, J. Han, J. P. Lu,
    Gas molecule adsorption in carbon nanotubes and nanotube bundles,
    Nanotechnology 13 (2002) 195.
  121. M. Uludogan, T. Çagin, A. Strachan, W. A. Goddard, III,
    Ab­initio Studies of Pressure Induced Phase Transitions in BaO,
    J. Computer Aided Mater. Design 8 (2002) 193.
  122. S. Peng, K. Cho,
    Nano Electro Mechanics of Semiconducting Carbon Nanotube,
    J. Appl. Mechanics 69 (2002) 451.
  123. H. M. Jin, P. Wu,
    First principles calculation of thermal expansion coefficient. Part 1. Cubic metals,
    J. Alloys Compounds 343 (2002) 71.
  124. Y. Imai, M. Mukaida, M. Ueda, A. Watanabe,
    Band-calculation of the electronic densities of states and the total energies of boron–silicon system,
    J. Alloys Compounds 347 (2002) 244.
  125. C. F. Windisch, Jr. , K. F. Ferris, G. J. Exarhos, S. K. Sharma,
    Conducting spinel oxide films with infrared transparency,
    Thin Solid Films 420 (2002) 89.
  126. I. Tanaka, F. Oba, K. Tatsumi, M. Kunisu, M. Nakano, H. Adachi,
    Theoretical Formation Energy of Oxygen-Vacancies in Oxides,
    Materials Transactions 43 (2002) 1426.
  127. F. Oba, T. Yamamoto, Y. Ikuhara, I. Tanaka, H. Adachi,
    First-Principles Calculations of Co Impurities and Native Defects in ZnO,
    Materials Transactions 43 (2002) 1439.
  128. M. Yoshino, Y. Liu, K. Tatsumi, I. Tanaka, M. Morinaga, H. Adachi,
    Energetics of Hydrogen States in SrZrO3 ,
    Materials Transactions 43 (2002) 1444.
  129. H. Moriwake, I. Tanaka, K. Tatsumi, Y. Koyama, H. Adachi, H. Yakabe, I. Yasuda,
    Theoretical Solution Energy of Alkaline Earth Ions in Lanthanum Chromites,
    Materials Transactions 43 (2002) 1456.
  130. Y. Koyama, Y. Yamada, I. Tanaka, S. R. Nishitani, H. Adachi, M. Murayama, R. Kanno,
    Evaluation of Migration Energy of Lithium Ions in Chalcogenides and Halides by First Principles Calculation,
    Materials Transactions 43 (2002) 1460.
  131. X. Xu, S. W. A. Fong, Z. Li, Z.-H. Loh, F. Zhao, J. J. Vittal, W. Henderson, S.-B. Khoo, T. S. A. Hor,
    Synthetic, Structural, Electrochemical, and Theoretical Studies of Heterometallic Aggregates with a [Pt2 (mu-S)2 M] Core (M = Hg, Au),
    Inorg. Chem. 41 (2002) 6838.
  132. M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw,
    Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles,
    Solid State Ionics 152 (2002) 189.
  133. M. S. Islam,
    Computer modelling of defects and transport in perovskite oxides,
    Solid State Ionics 154 (2002) 75.
  134. H. Tanigawa, S. Tanaka,
    Interaction of hydrogen isotopes with charged defects in lithium oxide,
    J. Nucl. Mater. 307 (2002) 1446.
  135. J. Tani, H. Kido,
    First Principle Calculation of the Geometrical and Electronic Structure of Impurity-Doped β -FeSi2 Semiconductors,
    J. Solid State Chem. 163 (2002) 248.
  136. J. Tani, H. Kido,
    Electronic structure of β-Fe(Si 2- x Ge x ) ternaries,
    J. Solid State Chem. 169 (2002) 19.
  137. T. Toraishi, S. Nagasaki, S. Tanaka,
    Uptake mechanism of IO3 - to NO3 - -hydrotalcite,
    Radiochim. Acta 90 (2002) 671.
  138. M. Edgar, V. J. Carter, P. Grewal, L.-J. Sawers, E. Sastre, D. P. Tunstall, P. A. Cox, P. Lightfoot, P. A. Wright,
    Structure Elucidation of a Novel Aluminum Methylphosphonate, Al3(CH3PO3)2O(OH)3 , through a Combination of X-ray Powder Diffraction, Solid-State NMR Spectroscopy, and Computational Energy Minimization,
    Chemistry of Materials 14 (2002) 3432.
  139. N. C. Hernandez, J. F. Sanz,
    A DFT study of Au deposition on (001) surface of TiN,
    Materials Science Forum: Nitrides and Oxynitrides 2 383 (2002) 177.
  140. M. Uludogan, T. Cagin, W. A. Goddard, III,
    Ab Initio Studies On Phase Behavior of Barium Titanate,
    Perovskite Materials, Eds. K. Poeppelmeier, A. Navrotsky, R. Wentzcovitch, MRS Proceedings 718 (2002) D10.1.
  141. R. K. Astala, P. D. Bristowe,
    The Structure and Stability of Twist Boundaries in SrTiO3 From First Principles,
    Perovskite Materials, Eds. K. Poeppelmeier, A. Navrotsky, R. Wentzcovitch, MRS Proceedings 718 (2002) D11.7.
  142. M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw,
    Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles Simulation,
    Modeling and Numerical Simulation of Materials Behavior and Evolution, Eds. V. Tikare, E.A. Olevsky, A. Zavaliangos, MRS Proceedings 731 (2002) W3.5.
  143. S.-H. Cai, K. Sohlberg,
    Migration of Aluminum Atoms in the Transformation of gamma- to theta-Alumina,
    Modeling and Numerical Simulation of Materials Behavior and Evolution, Eds. V. Tikare, E.A. Olevsky, A. Zavaliangos, MRS Proceedings 731 (2002) W3.6.
  144. R. K. Astala, P. D. Bristowe,
    The Properties of a Na-Doped Twist Boundary in SrTiO3 From First Principles,
    Structure-Property Relationships of Oxide Surfaces and Interfaces II, Eds. K.B. Alexander, C.B. Carter, R.W. Grimes, X. Pan, T. Wood, MRS Proceedings 751 (2002) Z3.23.
  145. J. Robertson, P. W. Peacock,
    Atomic Structure, Band Offsets and Hydrogen in High K oxide:Silicon interfaces,
    Crystalline Oxide-Silicon Heterostructures and Oxide Optoelectronics, Eds. S. Guha, S.A. Chambers, R. Droopad, D.G. Schlom, MRS Proceedings 747 (2002) T5.5.
  146. W. W. Lin, Y. K. Kuo,
    Band structures and bandgap bowing parameters of wurtzite and zincblende III-nitrides,
    SPIE Proceedings "Semiconductor Lasers and Applications", Eds. Y. Luo, Y. Nakano 4913 (2002) 236.

Browse By:

Materials Studio Search Tool Tops 20,000 References

Want to see if your material has been studied using BIOVIA Materials Studio? Now you can search over 20,000 indexed references in the Materials Studio reference database. Type in any material or topic you are working on to see if others have studied it using Materials Studio.

START YOUR SEARCH

How to Innovate faster: A materials science webinar series