Rajeev Ahuja

Articles in Scholarly Journals [Incomplete List]

  1. Ab initio prediction of high-pressure structural phase transition in BaH2
    Journal of Alloys and Compounds, 2007
  2. The unique high-pressure behavior of curium probed further using alloys
    Journal of Alloys and Compounds, vol. 444-445, pp. 138–141, 2007
  3. Structure of the Ge–Sb–Te phase-change materials studied by theory and experiment
    Solid State Communications, vol. 143, no. 4-5, pp. 240–244, 2007
  4. Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x=0.25x=0.25)
    Physics of The Earth and Planetary Interiors, vol. 164, no. 3-4, pp. 177–185, 2007
  5. Surface energy of M2AC(0001) determined by density functional theory (M=Ti,V,Cr; A=Al,Ga,Ge)
    Surface Science, vol. 601, no. 4, pp. 896–899, 2007
  6. Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
    Journal of Applied Physics, vol. 101, no. 12, p. 123519, 2007
  7. Dynamical stability of the hardest known oxide and the cubic solar material: TiO[sub 2]
    Applied Physics Letters, vol. 90, no. 17, p. 171903, 2007
  8. On the structural and energetic properties of the hydrogen absorber Li[sub 2]Mg(NH)[sub 2]
    Applied Physics Letters, vol. 91, no. 9, p. 091924, 2007
  9. Prediction of MAX phases, V[sub N+1]SiC[sub N] (N=1,2), from first-principles theory
    Journal of Applied Physics, vol. 101, no. 1, p. 013511, 2007
  10. High-Pressure Geoscience Special Feature: Dynamical stability of Fe-H in the Earth's mantle and core regions
    Proceedings of the National Academy of Sciences, vol. 104, no. 22, pp. 9168–9171, 2007
  11. Quasiparticle and optical properties of BeH2
    Journal of Physics: Condensed Matter, vol. 19, no. 3, p. 036223, 2007
  12. Ab initio and classical molecular dynamics of neon melting at high pressure
    Physical Review B, vol. 75, no. 21, 2007
  13. Calculating carbon nanotube–catalyst adhesion strengths
    Physical Review B, vol. 75, no. 11, 2007
  14. Physisorption of nucleobases on graphene: Density-functional calculations
    Physical Review B, vol. 76, no. 3, 2007
  15. Unique Melting Behavior in Phase-Change Materials for Rewritable Data Storage
    Physical Review Letters, vol. 98, no. 5, 2007
  16. Structural Phase Transition of Vanadium at 69 GPa
    Physical Review Letters, vol. 98, no. 8, 2007
  17. Formation of sp^{3} Hybridized Bonds and Stability of CaCO_{3} at Very High Pressure
    Physical Review Letters, vol. 98, no. 26, 2007
  18. Noblest of All Metals Is Structurally Unstable at High Pressure
    Physical Review Letters, vol. 98, no. 4, 2007
  19. Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core
    Geophysical Journal International, vol. 168, no. 2, pp. 890–894, 2007
  20. Modern Physics Letters B [Condensed Matter Physics; Statistical Physics and Applied Physics], vol. 20, no. 15, p. 863, 2006
  21. Electron Transport in Stretched Monoatomic Gold Wires
    Physical Review Letters, vol. 97, no. 23, 2006
  22. Dehydrogenation mechanism in catalyst-activated MgH_{2}
    Physical Review B, vol. 74, no. 13, 2006
  23. Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl
    Physical Review B, vol. 73, no. 24, 2006
  24. Structure of Phase Change Materials for Data Storage
    Physical Review Letters, vol. 96, no. 5, 2006
  25. Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model
    Physical Review B, vol. 74, no. 1, 2006
  26. Thermoelastic properties of random alloys from first-principles theory
    Physical Review B, vol. 73, no. 10, 2006
  27. Electronic structure and chemical bonding in Ti_{4}SiC_{3} investigated by soft x-ray emission spectroscopy and first-principles theory
    Physical Review B, vol. 74, no. 20, 2006
  28. High-pressure melting of lead
    Physical Review B, vol. 73, no. 14, 2006
  29. Electronic and optical properties of RuO_{2} and IrO_{2}
    Physical Review B, vol. 73, no. 16, 2006
  30. Xenon melting: Density functional theory versus diamond anvil cell experiments
    Physical Review B, vol. 74, no. 5, 2006
  31. Ferromagnetism in Cu-doped ZnO from first-principles theory
    Physical Review B, vol. 74, no. 7, 2006
  32. Understanding mixed valent materials: Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy
    Physical Review B, vol. 74, no. 8, 2006
  33. Coupling in nanolaminated ternary carbides studied by theoretical means: The influence of electronic potential approximations
    Physical Review B, vol. 73, no. 13, 2006
  34. High-temperature ferromagnetism in Cu-doped GaP by SQUID magnetometry and ferromagnetic resonance measurements
    Physical Review B, vol. 74, no. 22, 2006
  35. Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na_{3}AlH_{6}: Supercell band-structure formalism and gradient-corrected density-functional theory
    Physical Review B, vol. 73, no. 21, 2006
  36. Molecular dynamics study of liquid iron under high pressure and high temperature
    Physical Review B, vol. 73, no. 22, 2006
  37. Electronic structure and chemical bonding in Ti_{2}AlC investigated by soft x-ray emission spectroscopy
    Physical Review B, vol. 74, no. 19, 2006
  38. The elastic and optical properties of the high-pressure hydrous phase -AlOOH
    Solid State Communications, vol. 137, no. 1-2, pp. 101–106, 2006
  39. Study of the high-pressure helium phase diagram using molecular dynamics
    Journal of Physics: Condensed Matter, vol. 19, no. 1, p. 016206, 2006
  40. Ab initio investigation on the phase stability of Ti 3 SiC 2 , Ti 3 Si 0.5 Ge 0.5 C 2 , and Ti 3 GeC 2 at high pressures
    High Pressure Research: An International Journal, vol. 26, no. 2, pp. 127–130, 2006
  41. Electronic structure of M2AlC(0001) surfaces (M = Ti,V,Cr)
    Journal of Physics: Condensed Matter, vol. 18, no. 39, pp. 8877–8881, 2006
  42. Ab initio study of the Cr[sub 2]AlC (0001) surface
    Applied Physics Letters, vol. 88, no. 16, p. 161913, 2006
  43. Ab initio study of the chemical bonding and mechanical properties of Li[sub 2]SiZn
    Journal of Applied Physics, vol. 99, no. 5, p. 053509, 2006
  44. High-pressure synthesis and physical properties of an orthorhombic phase of chromium dioxide
    Journal of Applied Physics, vol. 99, no. 5, p. 053909, 2006
  45. First-principles calculations on MgO: Phonon theory versus mean-field potential approach
    Journal of Applied Physics, vol. 100, no. 2, p. 023533, 2006
  46. Tuning the structural, electronic, and optical properties of Be[sub x]Zn[sub 1-x]Te alloys
    Applied Physics Letters, vol. 89, no. 6, p. 061913, 2006
  47. Electrochemical studies of the electron states of disordered electrochromic oxides
    Solar Energy Materials and Solar Cells, vol. 90, no. 4, pp. 385–394, 2006
  48. Phase stability of TiSiC at elevated temperatures
    Scripta Materialia, vol. 54, no. 1, pp. 105–107, 2006
  49. Phase transformations between garnet and perovskite phases in the Earth’s mantle: A theoretical study
    Physics of The Earth and Planetary Interiors, vol. 156, no. 1-2, pp. 108–116, 2006
  50. Structures and stability of ABO3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory
    Physics of The Earth and Planetary Interiors, vol. 157, no. 1-2, pp. 1–7, 2006
  51. Electronic structure and surface structure of Cu2S nanorods from polarization dependent X-ray absorption spectroscopy
    Journal of Electron Spectroscopy and Related Phenomena, vol. 151, no. 1, pp. 64–70, 2006
  52. An ab initio study of the Li-ion battery cathode material Li2FeSiO4
    Electrochemistry Communications, vol. 8, no. 5, pp. 797–800, 2006
  53. Size dependence of the electronic structure of copper nanoclusters in SiC matrix
    Chemical Physics Letters, vol. 422, no. 4-6, pp. 543–546, 2006
  54. Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol–gel nanofilms
    Applied Surface Science, vol. 252, no. 15, pp. 5365–5367, 2006
  55. Optical band-edge absorption of oxide compound SnO2
    Applied Surface Science, vol. 252, no. 15, pp. 5361–5364, 2006
  56. Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase
    Physics and Chemistry of Minerals, vol. 33, no. 1, pp. 35–44, 2006
  57. Deposition and characterization of ternary thin films within the Ti–Al–C system by DC magnetron sputtering
    Journal of Crystal Growth, vol. 291, no. 1, pp. 290–300, 2006
  58. X-ray absorption and emission spectroscopy of ZnO nanoparticle and highly oriented ZnO microrod arrays
    Microelectronics Journal, vol. 37, no. 8, pp. 686–689, 2006
  59. Surface relaxation and surface stress of 4d transition metals
    Surface Science, vol. 600, no. 2, pp. 395–402, 2006
  60. Modeling and gradient pattern analysis of irregular SFM structures of porous silicon
    Microelectronics Journal, vol. 37, no. 4, pp. 290–294, 2006
  61. Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods
    Physics Letters A, vol. 356, no. 3, pp. 251–254, 2006
  62. Electronic and optical properties of pressure induced phases of MgH
    Journal of Alloys and Compounds, vol. 404-406, pp. 220–223, 2005
  63. Structural phase transitions in brookite-type TiO under high pressure
    Solid State Communications, vol. 133, no. 1, pp. 49–53, 2005
  64. Electronic and optical properties of wurtzite and zinc-blende TlN and AlN
    Journal of Crystal Growth, vol. 281, no. 1, pp. 151–160, 2005
  65. Magnetoresistance and Hall effect measurements of Ni to 6GPa
    Journal of Magnetism and Magnetic Materials, vol. 294, no. 3, pp. 347–358, 2005
  66. Carbon in iron phases under high pressure
    Geophysical Research Letters, vol. 32, no. 21, 2005
  67. Role of titanium in hydrogen desorption in crystalline sodium alanate
    Applied Physics Letters, vol. 86, no. 25, p. 251913, 2005
  68. Theoretical study of nitrogen vacancies in Ti[sub 4]AlN[sub 3]
    Applied Physics Letters, vol. 86, no. 3, p. 031911, 2005
  69. Magnetoresistance and Hall-effect measurements of Ni thin films
    Journal of Applied Physics, vol. 97, no. 8, p. 083902, 2005
  70. Electronic, elastic, and optical properties of Y[sub 2]O[sub 2]S
    Journal of Applied Physics, vol. 97, no. 10, p. 103711, 2005
  71. Electronic and optical properties of a, ?, and ß phases of MgH[sub 2]: A first-principles GW investigation
    Journal of Applied Physics, vol. 98, no. 9, p. 096106, 2005
  72. Electronic structure of phospho-olivines Li[sub x]FePO[sub 4] (x=0,1) from soft-x-ray-absorption and -emission spectroscopies
    The Journal of Chemical Physics, vol. 123, no. 18, p. 184717, 2005
  73. Ab initio study of M2AlN (M = Ti,V,Cr)
    Journal of Physics: Condensed Matter, vol. 17, no. 2, pp. L15–L19, 2005
  74. Ab initio calculation of elastic properties of solid He under pressure
    Physical Review B, vol. 72, no. 17, 2005
  75. Pressure-induced structural phase transition in NaBH_{4}
    Physical Review B, vol. 72, no. 5, 2005
  76. Surface energy and stress release by layer relaxation
    Physical Review B, vol. 72, no. 23, 2005
  77. Vacancy-mediated hydrogen desorption in NaAlH_{4}
    Physical Review B, vol. 72, no. 16, 2005
  78. Mean-field potential calculations of shock-compressed porous carbon
    Physical Review B, vol. 71, no. 5, 2005
  79. Theoretical investigation of the bonding and elastic properties of nanolayered ternary nitrides
    Physical Review B, vol. 71, no. 19, 2005
  80. Electronic origin of shearing in M2AC (M = Ti,V,Cr,A = Al,Ga)
    Journal of Physics: Condensed Matter, vol. 17, no. 46, pp. 7169–7176, 2005
  81. Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides
    Physical Review B, vol. 72, no. 6, 2005
  82. Electronic structure investigation of Ti_{3}AlC_{2}, Ti_{3}SiC_{2}, and Ti_{3}GeC_{2} by soft x-ray emission spectroscopy
    Physical Review B, vol. 72, no. 24, 2005
  83. High-Pressure Melting of MgSiO_{3}
    Physical Review Letters, vol. 94, no. 19, 2005
  84. Beating the Miscibility Barrier between Iron Group Elements and Magnesium by High-Pressure Alloying
    Physical Review Letters, vol. 95, no. 24, 2005
  85. A High-Pressure Structure in Curium Linked to Magnetism
    Science, vol. 309, no. 5731, pp. 110–113, 2005
  86. Stability of the MgCO3 structures under lower mantle conditions
    American Mineralogist, vol. 90, no. 5-6, pp. 1008–1011, 2005
  87. M_{n+1}AX_{n} phases in the Ti-Si-C system studied by thin-film synthesis and ab initio calculations
    Physical Review B, vol. 70, no. 16, 2004
  88. Resonant Inelastic Soft X-Ray Scattering at Hollow Lithium States in Solid LiCl
    Physical Review Letters, vol. 93, no. 1, 2004
  89. First-Principles Theory of Intermediate-Valence f-electron Systems
    Physical Review Letters, vol. 93, no. 9, 2004
  90. New Probe of the Electronic Structure of Amorphous Materials
    Physical Review Letters, vol. 93, no. 20, 2004
  91. Bonding and classification of nanolayered ternary carbides
    Physical Review B, vol. 70, no. 9, 2004
  92. Pressure effects on the structure and vibrations of ß- and ?-C_{3}N_{4}
    Physical Review B, vol. 70, no. 10, 2004
  93. Cubic TiO_{2} as a potential light absorber in solar-energy conversion
    Physical Review B, vol. 70, no. 11, 2004
  94. Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation
    Physical Review B, vol. 70, no. 19, 2004
  95. High-pressure and high-temperature synthesis of the cubic TiO_{2} polymorph
    Physical Review B, vol. 70, no. 21, 2004
  96. First-principles prediction of superplastic transition-metal alloys
    Physical Review B, vol. 70, no. 1, 2004
  97. Electronic, thermal, and elastic properties of Ti_{3}Si_{1-x}Ge_{x}C_{2} solid solutions
    Physical Review B, vol. 70, no. 8, 2004
  98. Electron-phonon coupling of a-Ga boron
    Physical Review B, vol. 70, no. 21, 2004
  99. Electronic structure studies of V_{6}O_{13} by soft x-ray emission spectroscopy: Band-like and excitonic vanadium states
    Physical Review B, vol. 69, no. 12, 2004
  100. Electron-phonon coupling in high-pressure Nb
    Physical Review B, vol. 69, no. 13, 2004
  101. Titanium metal at high pressure: Synchrotron experiments and ab initio calculations
    Physical Review B, vol. 69, no. 18, 2004
  102. Elastic properties of Mg(1 x)AlxB2 from first principles theory
    Journal of Physics: Condensed Matter, vol. 16, no. 29, pp. 5241–5250, 2004
  103. Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array
    Journal of Physics: Condensed Matter, vol. 17, no. 1, pp. 235–240, 2004
  104. Wolframite: the post-fergusonite phase in YLiF4
    Journal of Physics: Condensed Matter, vol. 16, no. 14, pp. S983–S988, 2004
  105. Electronic and optical properties of  -Al2O3 from ab initio theory
    Journal of Physics: Condensed Matter, vol. 16, no. 16, pp. 2891–2900, 2004
  106. Influence of hydrogen on the stability of iron phases under pressure
    Geophysical Research Letters, vol. 31, no. 8, 2004
  107. A theoretical study of olivine LiMPO4 cathodes
    Solid State Ionics, vol. 167, no. 3-4, pp. 221–227, 2004
  108. Electrical resistivity of acceptor carbon in GaAs
    Journal of Applied Physics, vol. 95, no. 5, p. 2532, 2004
  109. Layered compound Nb[sub 3]SiC[sub 2] predicted from first-principles theory
    Applied Physics Letters, vol. 85, no. 15, p. 3071, 2004
  110. High-pressure crystal structure studies of Fe, Ru and Os
    Journal of Physics and Chemistry of Solids, vol. 65, no. 8-9, pp. 1565–1571, 2004
  111. Pressure-induced phase transition in ErH3
    physica status solidi (b), vol. 241, no. 14, pp. 3219–3223, 2004
  112. Structural Phase Transitions in Heavy Alkali Metals Under Pressure
    ChemPhysChem, vol. 5, no. 9, pp. 1411–1415, 2004
  113. Model for phase coexistence in phase transitions
    International Journal of Quantum Chemistry, vol. 97, no. 6, pp. 961–965, 2004
  114. Theory of the magnetic anisotropy of Gd metal
    Journal of Magnetism and Magnetic Materials, vol. 272-276, pp. E201–E202, 2004
  115. Erratum: Mean-field potential approach to the quasiharmonic theory of solids
    International Journal of Quantum Chemistry, vol. 97, no. 1, pp. 700–700, 2004
  116. Ab initio calculations and experimental determination of the structure of Cr2AlC
    Solid State Communications, vol. 130, no. 7, pp. 445–449, 2004
  117. Calculated elastic properties of M2AlC (M=Ti, V, Cr, Nb and Ta)
    Solid State Communications, vol. 129, no. 9, pp. 589–592, 2004
  118. Ab initio phonon calculations for L12 Ni3Al and B2 NiAl
    Solid State Communications, vol. 129, no. 12, pp. 809–814, 2004
  119. High-pressure phase transitions in semimagnetic semiconductor I: Pb1–xMnxS
    physica status solidi (b), vol. 237, no. 2, pp. 448–453, 2003
  120. Mean-field potential approach to the quasiharmonic theory of solids
    International Journal of Quantum Chemistry, vol. 96, no. 5, pp. 501–506, 2003
  121. LiH under high pressure and high temperature: A first-principles study
    physica status solidi (b), vol. 235, no. 2, pp. 470–473, 2003
  122. High pressure structural phase transitions in IV–VI semiconductors
    physica status solidi (b), vol. 235, no. 2, pp. 341–347, 2003
  123. Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO
    Nature Materials, vol. 2, no. 10, Article ID nmat984, 4 pages, 2003
  124. Calculated high pressure crystal structure transformations for phosphorus
    physica status solidi (b), vol. 235, no. 2, pp. 282–287, 2003