Wai-Yim Ching

Articles in Scholarly Journals [Incomplete List]

  1. Calculating van der Waals-London dispersion spectra and Hamaker coefficients of carbon nanotubes in water from ab initio optical properties
    Journal of Applied Physics, vol. 101, no. 5, p. 054303, 2007
  2. Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films
    Philosophical Magazine, vol. 87, no. 25, pp. 3839–3852, 2007
  3. van der Waals–London dispersion interactions for optically anisotropic cylinders: Metallic and semiconducting single-wall carbon nanotubes
    Physical Review B, vol. 76, no. 4, 2007
  4. The electronic structure and chemical bonding of vitamin B
    Europhysics Letters (EPL), vol. 62, no. 4, pp. 582–587, 2007
  5. Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO_{2}
    Physical Review B, vol. 74, no. 23, 2006
  6. Grain Boundary Strengthening in Alumina by Rare Earth Impurities
    Science, vol. 311, no. 5758, pp. 212–215, 2006
  7. Ab initio calculation of the electronic structure and spectroscopic properties of spinel ?-Sn_{3}N_{4}
    Physical Review B, vol. 73, no. 4, 2006
  8. Density-functional calculation of methane adsorption on graphite (0001)
    Physical Review B, vol. 73, no. 16, 2006
  9. Electronic structures of LiFePO_{4} and FePO_{4} studied using resonant inelastic x-ray scattering
    Physical Review B, vol. 73, no. 20, 2006
  10. Ab initio modeling of clean and Y-doped grain boundaries in alumina and intergranular glassy films (IGF) in ß-Si3N4
    Journal of Materials Science, vol. 41, no. 16, pp. 5061–5067, 2006
  11. The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC
    Materials Science and Engineering: A, vol. 422, no. 1-2, pp. 147–156, 2006
  12. Recent Advances in New Hard High-Pressure Nitrides
    Advanced Materials, vol. 18, no. 22, pp. 2933–2948, 2006
  13. Journal of Physical Chemistry B, vol. 110, no. 32, pp. 15742–15748, 2006
  14. Prediction of the X-ray absorption near edge structure of the new high-density phase of SiO2
    physica status solidi (b), vol. 242, no. 11, pp. R94–R96, 2005
  15. Ab initio theoretical tensile test on Y-doped ?=3 grain boundary in ?-AlO
    Acta Materialia, vol. 53, no. 2, pp. 403–410, 2005
  16. Electronic structure and bonding in hydroxocobalamin
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 61, no. 7, pp. 1647–1652, 2005
  17. Molecular dynamics simulation of Y-doped S37 grain boundary in alumina
    Acta Materialia, vol. 53, no. 15, pp. 4111–4120, 2005
  18. An indirect probe of the possible half-metallic nature of LiFePO4 using resonant inelastic X-ray scattering
    Journal of Physics and Chemistry of Solids, vol. 66, no. 12, pp. 2290–2294, 2005
  19. Prediction of a high-density phase of SiO2 with a high dielectric constant
    physica status solidi (b), vol. 242, no. 7, pp. R64–R66, 2005
  20. Electronic structure and bonding of intergranular glassy films in polycrystalline Si_{3}N_{4}: Ab initio studies and classical molecular dynamics simulations
    Physical Review B, vol. 71, no. 23, 2005
  21. Complex Nonlinear Deformation of Nanometer Intergranular Glassy Films in ß-Si_{3}N_{4}
    Physical Review Letters, vol. 95, no. 25, 2005
  22. Electronic structure and bonding in quaternary crystal Y_{3}Si_{5}N_{9}O
    Physical Review B, vol. 72, no. 11, 2005
  23. Electronic Structure and Electrical Conductivity of Undoped LiFePO[sub 4]
    Electrochemical and Solid-State Letters, vol. 7, no. 6, p. A131, 2004
  24. Crystal structure and properties of YSiO_{2}N
    Physical Review B, vol. 69, no. 9, 2004
  25. First-principles calculations of ELNES and XANES of selected wide-gap materials: Dependence on crystal structure and orientation
    Physical Review B, vol. 70, no. 4, 2004
  26. Electronic structure and bonding in the Y-Si-O-N quaternary crystals
    Physical Review B, vol. 70, no. 8, 2004
  27. Electronic structure and bonding in calcium apatite crystals: Hydroxyapatite, fluorapatite, chlorapatite, and bromapatite
    Physical Review B, vol. 70, no. 15, 2004
  28. Properties of non-equivalent sites and bandgap of spinel-phase silicon nitride
    Journal of Physics: Condensed Matter, vol. 16, no. 36, pp. 6469–6476, 2004
  29. Electronic structure and dielectric properties of dielectric gate material (ZrO[sub 2])[sub x](SiO[sub 2])[sub 1-x]
    Journal of Applied Physics, vol. 95, no. 12, p. 7918, 2004
  30. Comparative studies of the electronic structure of LiFePO[sub 4], FePO[sub 4], Li[sub 3]PO[sub 4], LiMnPO[sub 4], LiCoPO[sub 4], and LiNiPO[sub 4]
    Journal of Applied Physics, vol. 95, no. 11, p. 6583, 2004
  31. A structural-based microscopic theory on high-temperature cuprate superconductors
    Physica C: Superconductivity, vol. 416, no. 1-2, pp. 47–67, 2004
  32. Electronic and optical properties of  -Al2O3 from ab initio theory
    Journal of Physics: Condensed Matter, vol. 16, no. 16, pp. 2891–2900, 2004
  33. Inorganic Chemistry, vol. 43, no. 4, pp. 1235–1241, 2004
  34. Ab initio ELNES/XANES spectral calculation of polar and non-polar grain boundaries in $beta;-SiC
    Acta Materialia, vol. 52, no. 10, pp. 3009–3018, 2004
  35. Soft X-ray emission studies of biomaterials
    Journal of Electron Spectroscopy and Related Phenomena, vol. 137-140, pp. 811–815, 2004
  36. Electronic structure and bonding in vitamin B12, cyanocobalamin
    Journal of Molecular Structure: THEOCHEM, vol. 622, no. 3, pp. 221–227, 2003
  37. Electronic structure of Li[sub 3]FeN[sub 2], a nearly half-ferromagnetic metal?
    Journal of Applied Physics, vol. 93, no. 10, p. 6885, 2003
  38. Comparative study of the electronic structure of ternary superconductors MoRuP and ZrRuP in the orthorhombic and hexagonal phases
    Journal of Applied Physics, vol. 93, no. 10, p. 8209, 2003
  39. Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes
    Micron, vol. 34, no. 3-5, pp. 249–254, 2003
  40. Identification of ultradilute dopants in ceramics
    Nature Materials, vol. 2, no. 8, Article ID nmat939, 4 pages, 2003
  41. Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure
    Physical Review B, vol. 67, no. 14, 2003
  42. Electronic and optical properties of Y_{2}SiO_{5} and Y_{2}Si_{2}O_{7} with comparisons to a-SiO_{2} and Y_{2}O_{3}
    Physical Review B, vol. 67, no. 24, 2003
  43. Grain Boundaries, Interfaces, Defects and Localized Quantum Structures in Ceramics. Ab-initio Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon.
    MATERIALS TRANSACTIONS, vol. 43, no. 7, pp. 1430–1434, 2002
  44. Prediction of ferromagnetic cubic spinel phase of Fe[sub 3]N[sub 4]
    Journal of Applied Physics, vol. 91, no. 10, p. 7352, 2002
  45. Electronic structure of cubic and orthorhombic phases of ZrW_{2}O_{8}
    Physical Review B, vol. 65, no. 11, 2002
  46. Electronic and dielectric properties of insulating Zr_{3}N_{4}
    Physical Review B, vol. 66, no. 23, 2002
  47. Core exciton, valence exciton, and optical properties of yttrium aluminum garnet (Y_{3}Al_{5}O_{12})
    Physical Review B, vol. 65, no. 23, 2002
  48. Structure and properties of spinel Fe[sub 3]N[sub 4] and comparison to zinc blende FeN
    Applied Physics Letters, vol. 80, no. 16, p. 2904, 2002
  49. Structure and bonding in a cubic phase of SiAlON derived from the cubic spinel phase of Si[sub 3]N[sub 4]
    Applied Physics Letters, vol. 81, no. 2, p. 229, 2002
  50. Erratum: “Structure and properties of spinel Fe[sub 3]N[sub 4] and comparison to zinc blende FeN” [Appl. Phys. Lett. 80, 2904 (2002)]
    Applied Physics Letters, vol. 80, no. 25, p. 4873, 2002
  51. X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core–hole interaction
    Applied Physics Letters, vol. 78, no. 24, p. 3809, 2001
  52. Electron energy loss near-edge structures of cubic Si[sub 3]N[sub 4]
    Applied Physics Letters, vol. 78, no. 15, p. 2134, 2001
  53. Theoretical calculation of the optical properties of Y[sub 3]Fe[sub 5]O[sub 12]
    Journal of Applied Physics, vol. 89, no. 11, p. 6883, 2001
  54. Prediction of spinel structure and properties of single and double nitrides
    Physical Review B, vol. 63, no. 6, 2001
  55. Comparative study of the electronic structure of two laser crystals: BeAl_{2}O_{4} and LiYF_{4}
    Physical Review B, vol. 63, no. 11, 2001
  56. Electronic and optical properties of the cubic spinel phase of c-Si_{3}N_{4}, c-Ge_{3}N_{4}, c-SiGe_{2}N_{4}, and c-GeSi_{2}N_{4}
    Physical Review B, vol. 63, no. 24, 2001
  57. Magnetic structure and Fe moment distribution in rare-earth iron intermetallic compounds by first-principles calculations
    Journal of Magnetism and Magnetic Materials, vol. 209, no. 1-3, pp. 28–32, 2000
  58. First-principles calculation of the electronic structure of yttrium iron garnet (Y[sub 3]Fe[sub 5]O[sub 12])
    Journal of Applied Physics, vol. 87, no. 9, p. 4867, 2000
  59. Electronic structure and bonding in garnet crystals Gd_{3}Sc_{2}Ga_{3}O_{12}, Gd_{3}Sc_{2}Al_{3}O_{12}, and Gd_{3}Ga_{3}O_{12} compared to Y_{3}Al_{3}O_{12}
    Physical Review B, vol. 61, no. 3, pp. 1817–1824, 2000
  60. Full ab initio geometry optimization of all known crystalline phases of Si_{3}N_{4}
    Physical Review B, vol. 61, no. 13, pp. 8696–8700, 2000
  61. Ab initio calculation of the core-hole effect in the electron energy-loss near-edge structure
    Physical Review B, vol. 62, no. 12, pp. 7901–7907, 2000
  62. Electronic structure of (Na 1/2 Bi 1/2 )TiO 3 and its solid solution with BaTiO 3
    Philosophical Magazine B, vol. 80, no. 6, pp. 1141–1151, 2000
  63. Electronic structure and Fe moment distribution in Nd[sub 5]Fe[sub 17]
    Journal of Applied Physics, vol. 87, no. 9, p. 4753, 2000
  64. Electron states of YAG probed by energy-loss near-edge spectrometry and ab initio calculations
    Philosophical Magazine Part B, vol. 79, no. 6, pp. 921–940, 1999
  65. Journal of Physics D: Applied Physics, vol. 29, no. 7, pp. 1740–1750, 1999
  66. Journal of Physics D: Applied Physics, vol. 29, no. 7, pp. 1761–1766, 1999
  67. Ab-initio calculation of excited state absorption of Cr[sup 4+] in Y[sub 3]Al[sub 5]O[sub 12]
    Applied Physics Letters, vol. 74, no. 25, p. 3755, 1999
  68. Electronic structure of a grain-boundary model in SrTiO_{3}
    Physical Review B, vol. 60, no. 4, pp. 2416–2424, 1999
  69. X-ray fluorescence measurements of organic superconductors ?-(ET)_{2}Cu[N(CN)_{2}]Br and ?-(ET)_{2}Cu(NCS)_{2}
    Physical Review B, vol. 60, no. 18, pp. 13169–13174, 1999
  70. Electronic structure of yttrium aluminum garnet (Y_{3}Al_{5}O_{12})
    Physical Review B, vol. 59, no. 16, pp. 10530–10535, 1999
  71. Nonscalability and nontransferability in the electronic properties of the Y-Al-O system
    Physical Review B, vol. 59, no. 20, pp. 12815–12821, 1999
  72. Electron and phonon states in an ideal continuous random network model of a-SiO_{2} glass
    Physical Review B, vol. 59, no. 5, pp. 3540–3550, 1999
  73. Interesting Physical Properties of the New Spinel Phase of Si_{3}N_{4} and C_{3}N_{4}
    Physical Review Letters, vol. 83, no. 24, pp. 5046–5049, 1999
  74. Electronic and optical properties of ?-Al_{2}O_{3} and comparison to a-Al_{2}O_{3}
    Physical Review B, vol. 57, no. 24, pp. 15219–15228, 1998
  75. Electronic structure and optical properties of Si-containing icosahedral boron crystals
    Physical Review B, vol. 57, no. 7, pp. 3737–3740, 1998
  76. Electronic, structural, and optical properties of crystalline yttria
    Physical Review B, vol. 56, no. 23, pp. 14993–15000, 1997
  77. Ab initio calculations for the neutral and charged O vacancy in sapphire
    Physical Review B, vol. 56, no. 12, pp. 7277–7284, 1997
  78. Electron states and Fermi surfaces in the organic superconductor ?-(BEDT-TTF)_{2} Cu[N(CN)_{2} ]Br
    Physical Review B, vol. 55, no. 5, pp. 2780–2783, 1997
  79. Magnetic structure and Fe moment distribution in Nd[sub 3]Fe[sub 28]Ti and Nd[sub 3]Fe[sub 29] compounds
    Journal of Applied Physics, vol. 81, no. 8, p. 5618, 1997
  80. Electronic structure of microporous titanosilicate ETS-10
    Ferroelectrics, vol. 194, pp. 219–226, 1997
  81. Electronic structure of normal, inverse, and partially inverse spinels in the MgAl_{2}O_{4} system
    Physical Review B, vol. 54, no. 23, pp. 16555–16561, 1996
  82. First-principles investigation of the optical properties of crystalline poly(di-n-hexylsilane)
    Physical Review B, vol. 54, no. 19, pp. 13546–13550, 1996
  83. Electronic structures and optical properties of low- and high-pressure phases of crystalline B_{2}O_{3}
    Physical Review B, vol. 54, no. 19, pp. 13616–13622, 1996
  84. Electronic structure and optical properties of the B_{12}O_{2} crystal
    Physical Review B, vol. 54, no. 3, pp. 1451–1454, 1996
  85. Band theoretical investigation of the Curie temperatures of modified R2Fe17-based intermetallic compounds
    Journal of Applied Physics, vol. 79, no. 8, p. 4602, 1996
  86. First-principles calculation of the electronic and magnetic properties of Nd2Fe17-xMx (M=Si, Ga) solid solutions
    Journal of Applied Physics, vol. 79, no. 8, p. 5545, 1996
  87. Systematic approach to generate near-perfect periodic continuous random network models: Application to amorphous Si3N4
    Physical Review B, vol. 54, no. 22, pp. R15594–R15597, 1996
  88. Electron states in a nearly ideal random-network model of amorphous SiO_{2} glass
    Physical Review B, vol. 54, no. 8, pp. 5299–5308, 1996
  89. Structure and properties of microporous titanosilicate determined by first-principles calculations
    Physical Review B, vol. 54, no. 22, pp. R15585–R15589, 1996
  90. First-Principles Calculation of Electronic, Optical, and Structural Properties of alpha-Al2O3
    Journal of the American Ceramic Society, vol. 77, no. 2, pp. 404–411, 1994
  91. First-principles calculation of optical properties of C_{60} in the fcc lattice
    Physical Review Letters, vol. 67, no. 15, pp. 2045–2048, 1991
  92. Effect of disorder on the trapping of Frenkel excitons in three-dimensional systems
    Journal of Statistical Physics, vol. 65, no. 5-6, pp. 1155–1159, 1991
  93. Simulation of the optical spectra of disordered Frenkel excitonic systems by equation-of-motion techniques: Results for one dimension
    Journal of Luminescence, vol. 45, no. 1-6, pp. 335–337, 1990
  94. Double transition in calcium-123 (CaSr2Cu3Oy) superconductor
    Solid State Communications, vol. 76, no. 12, pp. 1357–1360, 1990
  95. Vanadium substituted 2212 and 2223 superconducting ceramics
    Solid State Communications, vol. 75, no. 3, pp. 211–216, 1990
  96. Electronic and optical properties of yttria
    Physical Review Letters, vol. 65, no. 7, pp. 895–898, 1990
  97. Theory of simultaneous excitonic-superconductivity condensation II Experimental evidence and stoichiometric interpretations
    Physica C: Superconductivity, vol. 158, no. 1-2, pp. 15–31, 1989
  98. The theory of simultaneous excitonic-superconductivity condensation
    Physica C: Superconductivity, vol. 158, no. 1-2, pp. 1–14, 1989
  99. Thermodynamics of simultaneous-excitonic-superconductivity condensate
    Physica C: Superconductivity, vol. 152, no. 5, pp. 397–400, 1988
  100. Structural models for (NaO)(SiO) glasses with periodic boundaries
    Journal of Non-Crystalline Solids, vol. 94, no. 1, pp. 133–143, 1987
  101. Electronic structure of sodium silicate glasses
    Journal of Non-Crystalline Solids, vol. 94, no. 1, pp. 144–159, 1987
  102. Orbital-charge-self-consistent calculation of electron states in tetragonal nickel phosphide
    Solid State Communications, vol. 57, no. 6, pp. 385–388, 1986
  103. Electronic structure calculation on rare earth iron boron intermetallic compounds
    Journal of the Less Common Metals, vol. 126, p. 138, 1986
  104. Electronic structure of Y2Fe14B
    Journal of Magnetism and Magnetic Materials, vol. 54-57, pp. 525–526, 1986
  105. Supercell calculation on the ideal silicon single vacancy
    Solid State Communications, vol. 57, no. 5, pp. 305–307, 1986
  106. Photoelectron and electron energy loss spectra of epitaxial aluminum nitride
    Solid State Communications, vol. 56, no. 1, pp. 35–37, 1985
  107. A minimal basis semi-ab initio approach to the band structures of semiconductors
    Journal of Physics and Chemistry of Solids, vol. 46, no. 8, pp. 977–995, 1985
  108. Application of semi-ab initio method of band structure calculation to semiconductor superlattices
    Superlattices and Microstructures, vol. 1, no. 2, pp. 141–145, 1985
  109. Electronic structure of SixGe1-x semiconductor solid solutions
    Superlattices and Microstructures, vol. 1, no. 2, pp. 137–139, 1985
  110. Electronic structure of Pd41Zr59 glass
    Journal of Non-Crystalline Solids, vol. 61-62, pp. 1273–1276, 1984
  111. First-principles calculation of electronic structures of CuxZr1$minus;x glass
    Journal of Non-Crystalline Solids, vol. 61-62, pp. 1207–1212, 1984
  112. Electronic structure of Si (111) interface between diamond and hexagonal phases
    Solid State Communications, vol. 47, no. 2, pp. 89–92, 1983
  113. Electronic structure of metallic glasses: CuZr2
    Solid State Communications, vol. 42, no. 4, pp. 247–249, 1982
  114. Ground state properties of dilute classical fcc Heisenberg antiferromagnets with nearest-neighbor interactions
    Journal of Applied Physics, vol. 52, no. 3, p. 1715, 1981
  115. Electronic states of florinated amorphous silicon
    Journal of Non-Crystalline Solids, vol. 35-36, pp. 61–66, 1980
  116. Numerical studies of the low temperature spin dynamics in PdMn (10 at%)
    Journal of Applied Physics, vol. 50, no. B3, p. 1715, 1979
  117. Spin diffusion in a Heisenberg spin glass
    Solid State Communications, vol. 24, no. 7, pp. 457–459, 1977