137. H. Hsu, R. M. Wentzcovitch,
K. Umemoto, and M. Cococcioni, "The
Hubbard U correction for iron-bearing minerals: A discussion based on
(Mg,Fe)SiO3 perovskite”,
Phys. Earth & Planet. Int,
185, 13-19 (2011). DOI: 10.1016/j.pepi.2010.12.001
136. K. Umemoto and R. M.
Wentzcovitch, "Effect of
the d electrons on phase transitions
in transition-metal sesquioxides”, Phys.
Chem. Miner. 38, 387 (2011). DOI:
10.1007/s00269-010-0412-1
2010
135. K. Umemoto, R. M.
Wentzcovitch, S. de Gironcoli, and S. Baroni, "Order-disorder
phase transition in ice VII-VIII by first principles”, Chem. Phys.
Lett., 499, 236 (2010). DOI: 1
0.1016/j.cplett.2010.09.065
134. H. Hsu, P. Blaha, R. M.
Wentzcovitch, and Chris Leighton, "Cobalt
spin states and hyperfine interactions in LaCoO3 investigated by
LDA+U calculations”, Phys. Rev. B. 82, 100406 (2010). DOI: 10.1103/PhysRevB.82.100406
133. M. Nunez-Valdez, K. Umemoto,
and R. M. Wentzcovitch, "Fundamentals
of elasticity of (Mg(1-x)Fex)2SiO4-olivine”,
Geophys. Res. Lett. 37, L14308 (2010).
DOI:10.1029/2010GL044205
132. K. Umemoto, H. Hsu, and R. M.
Wentzcovitch, "Effect of
site degeneracies on the spin crossovers in (Mg,Fe)SiO3”, Phys.
Earth. Planet. Int., 180, 209-214 (2010). DOI:10.1016/j.pepi.2009.10.014
131. K.
Umemoto and R. M. Wentzcovitch, "Multi-Mbar phase
transitions in minerals”, Reviews in Mineralogy & Geochemistry,
71, 299-314 (2010).
130. H.
Hsu, K. Umemoto, and R. M. Wentzcovitch,
"Spin-state
crossover of iron in lower mantle minerals: results of DFT+U investigations”,
Reviews in
Mineralogy & Geochemistry, 71, 169-199
(2010).
129. R. M. Wentzcovitch, Z. Wu, and
P Carrier, "First
priniciples quasiharmonic thermoelasticity of mantle minerals”, Reviews in Mineralogy
& Geochemistry, 71, 99-128 (2010).
128. R. M. Wentzcovitch, Y. Yu, and
Z. Wu, "Thermodynamic
properties and phase relations in mantle minerals investigated by first
priniciples quasiharmonic theory”, Reviews in Mineralogy & Geochemistry,
71, 59-98 (2010).
127. K. Umemoto, R. M. Wentzcovitch,
S. Saito, and T. Miyaki, "Body-Centered
Tetragonal C-4: A Viable sp(3) Carbon Allotrope”, Phys. Rev. Lett., 104,
125504(4) (2010). DOI: 
10.1103/PhysRevLett.104.125504.
126. H. Hsu, K. Umemoto, R. M.
Wentzcovitch, and P. Blaha, "Spin
states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite
under pressure”, Earth Planet. Sc. Lett., 294, 19-26 (2010). DOI:
10.1016/j.epsl.2010.02.031
125. Y. Yu, R. M. Wentzcovitch,
and R. Angel, "First
principles study of thermodynamics and phase transition in low-pressure
(P2(1)/c) and high-pressure (C2/c) clinoenstatite MgSiO3”, J.
Geophys. Res., 115, B02201
(2010). DOI:10.1029/2009JB006329
2009
124. P. Giannozzi, S. Baroni, N.
Bonini, M. Calandra, et al., "Quantum
ESPRESSO: a modular and open-source software project for quantum simulations of
materials” J. Phys.: Condens. Matter, 21,
395502 (2009).
DOI: 10.1088/0953-8984/21/39/395502
123. Y. Yu and R.M. Wentzcovitch: "Low-pressure
clino- to high-pressure clinoenstatite phase transition: A phonon-related
mechanism”, Amer. Miner., 94,
461 (2009). DOI: 10.2138/am.2009.3071.
122. Z. Wu, J. F. Justo, C. R. S. da Silva, S. de
Gironcoli, and R. M. Wentzcovitch, "Anomalous
thermodynamic properties in ferropericlase throughout its spin crossover
transition”, Phys. Rev. B 80, 014409 (2009). doi: 10.1103/PhysRevB.80.014409.
121. H. Hsu, K. Umemoto, M. Cococcioni, and R. M. Wentzcovitch, "First
principles study of low-spin LaCoO3 with structurally consistent
Hubbard U”, Phys. Rev. B
79, 125124 (2009). doi: 10.1103/PhysRevB.79.125124.
120. Z. Wu. and R. M. Wentzcovitch, "An
effective semi-empirical ansatz for computing anharmonic free energies”,
Phys. Rev. B 79,
104304 (2009). doi: 10.1103/PhysRevB.79.104304.
119. R. M. Wentzcovitch, J. F. Justo, Z. Wu, C. R.
S. da Silva, D. Yuen, and D. Kohlstedt, "Anomalous
compressibility of ferropericlase throughout the iron spin crossover”, Proc.
Natl. Acad. Sc. USA, 106, 8447–8452 (2009). DOI: 10.1073/pnas.0812150106. Supporting
information (www.pnas.org/cgi/content/full/0812150106/DCSupplemental).
2008
118. Carrier, J. F. Justo, and R. M. Wentzcovitch,
"Quasiharmonic
elastic constants corrected for deviatoric thermal stresses”, Phys.
Rev. B 78, 144302
(2008). doi:10.1103/PhysRevB.78.144302
117. P. da Silveira, C. R. S. da Silva, and R. M.
Wentzcovitch, "Metadata
management for distributed first principles calculations in
VLab - A collaborative cyberinfrastructure for materials computation”,
Comp. Phys. Comm., 178, 186 (2008). DOI: 10.1016/j.cpc.2007.09.001
116. K. Umemoto, R. Wentzcovitch, Y. Yu, R.
Requist, "Spin
transition in (Mg,Fe)SiO3 perovskite under pressure”, Earth & Planet Sc. Lett., 276,
198-206 (2008). DOI: 10.1016/j.epsl.2008.09.025
115. T. Sun, K. Umemoto, A. Wu, J.-C. Zheng, R. Wentzcovitch, "Lattice
dynamics and thermal equation of state of platinum”, Phys. Rev. B,
78, 024304 (2008). DOI: 10.1103/PhysRevB.78.024304
114. Y. Yu, Z. Wu, R. M. Wentzcovitch, "α↔β↔γ
transformations in Mg2SiO4 in Earth’s transition zone”,
Earth & Planet Sc. Lett., 273,
115-122 (2008). DOI: 10.1016/j.epsl.2008.06.023
113. Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li,
and K. Hirose, "P-V-T
relations in MgO: an ultrahigh P-T scale for planetary sciences applications”,
J. Geophys. Res., 113, B06204 (2008). DOI: 10.1029/2007JB005275. Correction to "P-V-T relations in MgO: An
ultrahigh P-T scale for planetary sciences applications,” J. Geophys.Res., 115,
B05201 (2010). DOI: 10.1029/2009JB000828
112. K. Umemoto and R. Wentzcovitch, "Prediction
of a U2S3-type polymorph in alumina at 3.7 Mbar”,
Proc. Natl. Acad. Sc. USA, 105, 6526-6530 (2008). DOI:
10.1073_pnas.0711925105
111. J. Tsuchiya, T. Tsuchiya, and R. M.
Wentzcovitch: "Vibrational
properties of δ-AlOOH under pressure”, Amer. Mineral., 93, 477 (2008). DOI: 10.2138/am.2008.2627
2007
110. P. Carrier, R. M. Wentzcovitch, and J.
Tsuchiya, "First
principles prediction of crystal structures at high temperatures using the
quasiharmonic approximation”, Phys. Rev. B 76, 064116
(2007). DOI:
10.1103/PhysRevB.76.064116. Includes "Erratum”, Phys. Rev. B 76
189901 (2007). DOI:
10.1103/PhysRevB.76.189901.
109. Z.Wu and R. M. Wentzcovitch, "Vibrational
and thermodynamic properties of wadsleyite: A density functional study”,
J. Geophys. Res., 112, B12202 (2007). DOI:10.1029/2007JB005036.
108. Cesar R. S. da Silva, P. R. C. da Silveira,
B. B. Karki, R. M Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, G.
Erlebacher, D. A. Yuen, "Virtual
Laboratory for Planetary Materials: System Service Architecture Overview”,
Phys. Earth Planet. Int. - Special Issue: Computational Challenges, 163,
321 (2007). DOI: 10.1016/j.pepi.2007.04.018.
107. L. Li, R. M.
Wentzcovitch, D. Weidner, C. R. S. da Silva, "Vibrational
and thermodynamic properties of forsterite”, J. Geophys. Res., 112,
B05206 (2007). DOI: 10.1029/2006JB004546. Includes "Correction to ‘Vibrational
and thermodynamic properties of forsterite at mantle conditions’ ”, J.
Geophys. Res., 113, B04206 (2008). DOI:10.1029/2007JB005532.
106. Y. Yu, R.M. Wentzcovitch, T. Tsuchiya, K. Umemoto, "First
principles investigation of the postspinel transition in Mg2SiO4”,
Geophys. Res. Lett., 34,
L10306 (2007). DOI:10.1029/2007GL029462
105. J. F. Lin, S. Jacobsen,
R. M. Wentzcovitch, "Electronic
spin transition of iron in Earth’s lower mantle”, EOS, 88,13
(2007).
104. C. Leighton, A. Cady, J.W. Freeland, M.
Manno, L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, P.L.
Kuhns, M.J.R. Hoch, A.P. Reyes, W.G. Moulton, E.D. Dahlberg, J. Checkelsky,
and J. Eckert,"Composition
controlled spin polarization in Co1-xFexS2
alloys: A review”, J. Phys. Cond. Mat. J.
Phys.: Condens. Matter 19, 315219 (2007). DOI: 10.1088/0953-8984/19/31/315219.
103. R. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K.
Umemoto, "Thermodynamic
properties and stability of MgSiO3 post-perovskite”, Chapter
08 in Post-Perovskite: The Last Phase Transition, Geophysical Monograph
Series, vol. 174 (K. Hirose, J. Brodholt, T. Lay, and D. Yuen, eds.). American Geophyscial Union, Washington,
DC (2007). ISBN: 978-0-87590-439-9; DOI: 10.1029/174GM08.
2006
102. K. Umemoto
and R. M. Wentzcovitch, "Potential
ultrahigh pressure polymorphs of ABX3-type compounds”, Phys. Rev. B., 74, 224105 (2006).
DOI: 10.1103/PhysRevB.74.224105
101. R.M.
Wentzcovitch, T. Tsuchiya, J. Tsuchiya, "MgSiO3-
–post perovskite at D″ conditions", Proc. Natl. Acad. Sc., 103, 543-546 (2006).
DOI: 10.1073_pnas.0506879103
100. K.
Umemoto, R. M. Wentzcovitch, and P. B. Allen, "Dissociation
of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets",
Science, 311, 983 (2006). DOI: 10.1126/science.1120865
99. T.
Tsuchiya, R.M. Wentzcovitch, S. de Gironcoli, "Spin
transition in Magnesiowüstite in Earth’s lower mantle”, Phys, Rev, Lett. 96, 198501 (2006). DOI: 10.1103/PhysRevLett.96.198501
98. R. Caracas and
R. M. Wentzcovitch, "Theoretical
investigation of the crystal structure of distorted CaSiO3
perovskite”, Acta Crystallogr.
B (Struct.
Sci.), 62, 1025 (2006). DOI: 10.1107/S0108768106035762
97. L.
Li, D. Weidner, J. Brodholt, D. Alfve, G. D. Price, R. Caracas, and R. M.
Wentzcovitch, "Elasticity
of CaSiO3 perovskite at high pressure and high temperature”,
Phys. Earth & Planet. Int., 155,
249–259 (2006). DOI: 10.1016/j.pepi.2005.12.006
96. L.
Li, D. Weidner, J. Brodholt, D. Alfve’, G. D. Price, and R. M. Wentzcovitch, "Phase
stability of CaSiO3 perovskite at high pressure and high
temperature: insights from ab initio
molecular dynamics”, Phys. Earth
& Planet. Int.., 155, 260-268 (2006). DOI: 10.1016/j.pepi.2005.12.007
95. Y.
Yu and R.M. Wentzcovitch, "Vibrational
and thermodynamic properties of Ringwoodite”, J. Geophys. Res., 111, B12202 (2006). DOI: 10.1029/2006JB004282
94. L.
Wang, K. Umemoto, R. M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky,
J.C. Eckert, E.D. Dahlberg, and C. Leighton, "Composition
controlled spin polarization in Co1-xFexS2:
Electronic, magnetic, and thermodynamic properties”, Phys.
Rev. B., 73,
144402 (2006). DOI: 10.1103/PhysRevB.73.144402
93. K.
Umemoto, R. M. Wentzcovitch, J. Parise, and D. Weidner, "NaMgF3:
a low pressure analog of MgSiO3”, Geophys. Res. Lett., 33, L15304/1-L15304/4 (2006). DOI: 10.1029/2006GL026348
92. K.
Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton, "Electronic
structure of Co1-xFexS2”, Phys. Stat. Sol. (b), 243, 2117 (2006). DOI: 10.1002/pssb.200666821
91. J.
R. Chelikowsky, T. Kaxiras, and R. M. Wentzcovitch, "Theory
of spintronic materials”, Phys.
Stat. Sol. (b), 243, 2133 (2006). DOI: 10.1002/pssb.200666817,
90. T.
Tsuchiya; R. M. Wentzcovitch; C. R. S. da Silva; S. de Gironcoli; Tsuchiya, J.
"Pressure
induced high spin to low spin transition in magnesiowustite”, Phys. Stat. Sol. (b), 243, 2111
(2006). DOI: 10.1002/pssb.200666814,
2005
89. T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T.
Tsuchiya, R. Wentzcovitch, and D. Yuen, "Multidisciplinary
Impact of the Deep Mantle Phase Transition in Perovskite Structure”, Eos, 86, 1,5
(2005).
88. K.
Umemoto and R. M. Wentzcovitch, "Low
to High Density Transformations in H2O-ice", Chem.
Phys. Lett., 405(1-3), 53-57 (2005).
87. K.
Umemoto and R. M. Wentzcovitch, "Theoretical
study of the isostructural transformation in ice VIII”, Phys
Rev. B. (Brief Report), 71,
012102/1-012102/3 (2005).
86. R.
Caracas, R. M. Wentzcovitch, G. D. Price, and J. Brodholt, "CaSiO3
perovskite at lower mantle pressures", Geophys. Res. Lett.,
32, L06306, (2005). DOI: 10.1029/2004GL022144
85. L. Wang, K.
Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C.
Eckert, E.D. Dahlberg and C. Leighton, "Co1-xFexS2:
a tunable source of highly spin polarized electrons”, Phys. Rev.
Lett., 94, 056602/1-4 (2005).
84. J.
Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch, "Vibrational
and thermodynamic properties of MgSiO3 post-perovskite”, J. Geophys. Res., 110(B2), B02204/1-6 (2005).
83. J.
Tsuchiya, T. Tsuchiya, R.M. Wentzcovitch, "Transition
from Rh2O3(II) to CaIrO3-type structure and
the high-pressure-temperature phase diagram of alumina", Phys. Rev. B. (Rap. Comm.) 72, 020103 (2005).
DOI: 10.1103/PhysRevB.72.020103
82. T.
Tsuchiya, J. Tsuchiya, R. M. Wentzcovitch, "Post-perovskite
MgSiO3 investigated by first principles,” (invited review). In Superplumes: Beyond Plate
Tectonics, S. Maruyama, D. Yuen, S.-I Karato, and B. Windley, eds. Kluwer
Academic Publishers (2005).
2004
81. R.
M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli, "Thermoelastic
properties of of MgSiO3‑perovskite: insights on the nature of
the Earth’s lower mantle", Phys. Rev. Lett. 92,
018501 (2004).
80. K.
Umemoto, R. M. Wentzcovitch, S. Baroni, and S. de Gironcoli, "Anomalous
pressure-induced transition(s) in ice XI”, Phys. Rev. Lett., 92, 105502/1 (2004).
79. K.
Umemoto and R. M. Wentzcovitch, "Amorphization
in quenched ice VIII: A first-principles study”, Phys. Rev. B, 69, 180103/1 (2004).
78. R.
M. Wentzcovitch, L. Stixrude, B. B. Karki, and B. Kiefer, "Akimotoite
to perovskite", Geohys. Res. Lett., 31, L10611 (2004). DOI: 10.1029/2004/GL019704
77. T.
Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch, "Phase
Transition in MgSiO3-perovskite in the Earth’s Lower Mantle”,
Earth Planet. Sci. Lett., 224,
241 (2004).
76. T. Tsuchiya, J. Tsuchiya, K.
Umemoto, and R. M. Wentzcovitch, "Elasticity
of MgSiO3-post-perovskite”, Geophys. Res. Lett., 31, L14603, (2004). DOI: 10.1029/2004/GL020278
75. R.
Caracas and R.
M. Wentzcovitch, "Equation
of state and elasticity of FeSi", Geophys. Res. Lett., 31, L20603, (2004). DOI: 10.1029/2004GL020601
2003
74. B.
B. Karki and R. M. Wentzcovitch, "Vibrational
and quasiharmonic thermal properties of CaO", Phys. Rev. B,
68, 224304/1 (2003).
73. A.
Yu. Dobin; K. R. Nikolaev; I. N. Krivorotov; R. M. Wentzcovitch; E. D.
Dahlberg; A. M. Goldman, "Electronic
and crystal structure of fully strained LaNiO3 films”, Phys. Rev. B, 68,
113408/1 (2003).
2002
72. B.
B. Karki and R. M. Wentzcovitch, "First-principles
lattice dynamics and thermoelasticity of MgSiO3 ilmenite at high pressure", J. Geophys. Res., 107,
2267 (2002). DOI: 10.1029/2001JB000702
71. B.
Kiefer, L. Stixrude, and R. M. Wentzcovitch, "Elasticity
of (Mg,Fe)SiO3-perovskite at lower mantle conditions", Geophys. Res. Lett., 29,
34-1-4 (2002).
2001
70. W.
Duan, B. B. Karki, R. M. Wentzcovitch, and B. L. Gu, "Crystal
chemistry of MgSiO3 low‑clinoenstatite", Amer. Mineral., 86,
762 (2001).
69. A.
Dobin and R. M. Wentzcovitch, "First
principles description of the paramagnetic insulating state of chromia", J. Appl. Phys., 89, 7201 (2001).
68. B.
B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S.
Baroni, "First
principles thermoelasticity of MgSiO3‑perovskite: consequences
for the inferred properties of the lower mantle", Geophys. Res. Lett., 28, 2699 (2001).
67. B.
B. Karki, L. Stixrude, and R. M. Wentzcovitch, "High-pressure
elastic properties of major materials of Earth's mantle from first principles", Reviews of Geophysics
(invited), 39,
507 (2001).
66. I.
N. Krivorotov, K.R. Nikolaev, A. Dobin, R. M. Wentzcovitch, A. Goldman, and D.
Dahlberg, "Temperature
dependence of exchange‑bias in La1/3Ca2/3MnO3
and La2/3 Ca1/3MnO3 heterostructures",
J. Appl. Phys., 89, 6964 (2001).
2000
65. C.
R. S. da Silva, R. M. Wentzcovitch, A. Patel, G. D. Price, and S.‑I
Karato, "The
composition and geotherm of the lower mantle: constraints from the calculated
elasticity of silicate perovskite", Phys. Earth & Planet. Int. Lett., 118, 103 (2000).
64. B.
B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, "High
pressure lattice dynamics and thermoelasticity of MgO", Phys. Rev. B1,
61, 8793 (2000).
63. B.
B. Karki, W. Duan, C. R. S. da Silva, and R. M. Wentzcovitch, "Ab
initio study of MgSiO3‑ilmenite
at high pressures",
Amer. Mineral., 85, 317 (2000).
62. D.
W. Dean, R. M. Wentzcovitch, N. Keskar, J. R. Chelikowsky, and N. Binggeli, "Pressure
induced amorphization in crystalline silica: soft phonon modes and shear
instabilities in coesite", Phys.
Rev. B1, 61, 3303 (2000).
61. A.
Dobin, W. Duan, and R. M. Wentzcovitch, "Magneto‑structural
effects and phase transition in of Cr2O3 under pressure", Phys. Rev. B1, 62, 11997 (2000).
60. B.
B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, "Ab
initio lattice dynamics of MgSiO3‑perovskite", Phys. Rev. B1, 62, 14750 (2000).
59. K. R. Nikolaev, A. Yu. Dobin, I. N.
Krivorotov, W. K. Cooley, A. Bhattacharya, A. L. Kobrinskii, L. 1. Glazman,
R. M. Wentzcovitch, E. Dan Dahlberg, and A. M. Goldman, "Oscillatory
exchange coupling and positive magnet resistance in epitaxial oxide
heterostructures”, Phys. Rev. Lett., 85, 3728 (2000).
1999
58. B.
Kiefer, L. P. Stixrude, and R. M. Wentzcovitch, "Normal
and inverse ringwoodite at high pressures", Amer. Mineral.,
84, 288 (1999).
57. C.
R. S. da Silva, B. B. Karki, L. Stixrude, and R. M. Wentzcovitch, "Ab
initio study of the elastic behavior of MgSiO3‑ilmenite
at high pressure",
Geophys. Res. Lett., 26, 943 (1999).
56. W. Duan, R. M. Wentzcovitch, and J. R. Chelikowsky, "First-principles
search for high-pressure phases of GaAsO4", Phys. Rev. B15,
60, 3751 (1999).
55. W. Duan, B. B. Karki, and R. M. Wentzcovitch, "High
pressure elasticity of alumina studied by first principles", Amer. Mineral., 84, 1961
(1999).
54. B.
B. Karki, R. M. Wentzcovitch. S. de Gironcoli, and S. Baroni. "First
principles determination elastic anisotropy and wave velocities of MgO at lower
mantle conditions", Science,
286, 1705 (1999).
1998
53. R.
M. Wentzcovitch, C. R. S. da Silva, J. R. Chelikowsky, and N. Binggeli,
"New
phase and pressure induced amorphization in silica", Phys. Rev. Lett., 80, 2149 (1998).
52. K.
T. Thomson, R. M. Wentzcovitch, A. McCormick, and H. T. Davis, "First
principles study of sodalite: a new view on an old system", Chem. Phys. Lett., 283, 39 (1998).
51. W. Duan, R. M. Wentzcovitch, and K. T. Thomson, "Ab
initio study of high pressure
alumina polymorphs", Phys. Rev. B1,
57, 10363 (1998).
50. K.
T. Thomson and R. M. Wentzcovitch, "A
density functional study of the electronic structure of sodalite", J. Chem. Phys., 108, 8584 (1998).
49. R.
M. Wentzcovitch, B. B. Karki, S.‑I. Karato, and C. R. S. da Silva, "High
pressure elastic anisotropy of MgSiO3-perovskite and geophysical
implications", Earth Planet. Sci. Lett., 164,
371 (1998).
48. W.
Duan, G. Paiva, R. M. Wentzcovitch, and A. Fazzio, "Optical
transitions in ruby across the corundum to Rh2O3 phase
transformation", Phys.
Rev. Lett., 81, 3267
(1998).
1997
47. R.
M. Wentzcovitch and L. P. Stixrude, "Crystal
chemistry of forsterite: a first principles study", Amer. Mineral. 82, 663 (1997).
46. C.
R. S. da Silva and R. M. Wentzcovitch, "First
principles investigation of the A7 to simple cubic transformation in As", Comp. Mat. Sci., 8, 219 (1997).
45. C.
R. S. da Silva, L. P. Stixrrude, and R. M. Wentzcovitch, "Elastic
constants and anisotropy of forsterite at high pressure”, Geophys. Res. Lett., 24,
1963 (1997).
44. B.
Kiefer, L. Stixrude, and R. M. Wentzcovitch, "Elastic
constants and anisotropy of Mg2SiO4 spinal at high
pressure", Geophys.
Res. Lett., 24, 2841
(1997).
1996
43. R.
M. Wentzcovitch and G. D. Price, "High pressure studies of mantle minerals by ab initio variable
cell shape molecular dynamics",
Molecular Engineering, ed. by B. Silvi and P. Darco, Kluwer Acad.
Pub. Dordrecht,
39 (1996).
42. K.
Thomson, R. M. Wentzcovitch, and M. S. T. Bukowinski, "Polymorphs
of alumina predicted by first principles: putting pressure on the ruby pressure
scale", Science,
274, 1880 (1996).
41. C.
Leung, M. Weinert, P. B Allen, and R. M. Wentzcovitch, "First
principles study of titanium oxides", Phys. Rev. B15, 54, 7857 (1996).
1995
40. R.
M. Wentzcovitch, N. Ross, and G. D. Price, "Ab
initio investigation of MgSiO3 and CaSiO3‑perovskites
at lower mantle pressures", Phys. Earth Planet.
Int., 90, 101 (1995).
39. R.
M. Wentzcovitch, D. A. Hugh‑Jones, R. J. Angel, and G. D. Price, "Ab
initio study of MgSiO3 C2/c enstatite”,
Phys. Chem. Minerals, 22, 453 (1995).
38. R.
M. Wentzcovitch, "First
principles molecular dynamics with variable cell shape", "Quantum Theory of Real
Materials", ed. by J. R. Chelikowsky and S. G. Louie, Kluwer Acad.
Pub. Dordrecht, 113 (1995).
1994
37. R. M. Wentzcovitch, W. Schulz,
and P. B. Allen, "VO2: Peierls or Mott‑Hubbard?
A view from band theory", Phys. Rev. Lett., 72, 3389 (1994).
36. N.
Binggeli, J. R. Chelikowsky, and R. M. Wentzcovitch, "Simulating
the pressure induced amorphization in a‑quartz", Phys. Rev. B1,
49, 9336 (1994).
35. G.
Loupias, R. M. Wentzcovitch, L. Bellaiche, J. Muscovici, and S. Rabii, "Compton
profiles in hexagonal BN", Phys.
Rev. B15, 49, 13342 (1994).
34. R.
M. Wentzcovitch, "The
hcp to bcc pressure induced transition in Mg simulated by ab initio molecular
dynamics”, Phys. Rev. B1, Rap. Comm., 50,
10358 (1994).
33. A.
Y. Liu and R. M. Wentzcovitch, "Compressibility
of carbon nitride solids", Phys. Rev. B1, Rap. Comm., 50,
10362 (1994).
32. N.
Keskar, J. R. Chelikowsky, and R. M. Wentzcovitch, "Mechanical
instabilities in AIPO4", Phys. Rev. B1,
50, 9072 (1994).
31. R.
M. Wentzcovitch, W. Schulz, and P. B. Allen. "Reply
to T. M. Rice, H. Launois, and J. P. Pouget's comment on: VO2: Peierls or Mott‑Hubbard? A view from band theory", Phys.
Rev. Lett., 73, 3043 (1994).
1993
30. J. D. Althof, P. B. Allen, R..
M. Wentzcovitch, and J. A. Moriarty, "Phase
diagram and thermodynamic properties of solid magnesium in the quasi‑harmonic
approximation", Phys.
Rev. B1, 48, 13253 (1993).
29. P.
B. Allen, R. M. Wentzcovitch, W. W. Schulz, and J. C. Canfield, "Resistivity
of the high temperature phase of VO2", Phys. Rev. B1, 48, 4359 (1993).
28. W.
W. Schulz and R. M. Wentzcovitch, "Electronic
structure and bonding in Nb3O3", Phys.
Rev. B1, 48, 16986 (1993).
27. R.
M. Wentzcovitch, J. L. Martins, and G. D. Price, "Ab
initio molecular dynamics with variable cell shape:
application to MgSiO3", Phys. Rev.
Lett., 70, 3947 (1993).
1992
26. J.
B. Hannon, E. W. Plummer, R. M. Wentzcovitch, and P. K. Lam, "The
(1×3) missing row surface reconstruction of Be (
)",
Surf. Sci., 270, 7 (1992).
25. R.
M. Wentzcovitch, J. L. Martins, and P. B. Allen, "Energy
vs. free energy conservation in first principles
molecular dynamics",
Phys. Rev. B15, Rap. Comm., 45, 11372 (1992).
24. W.
W. Schulz, L. Forro, C. Kendziora, R. M. Wentzcovitch, D. Mandrus, L. Miliali,
and P. B. Allen, "Band
structure and electronic transport of NbO", Phys. Rev. B1, 46, 14001 (1992).
1991
23. J.
H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, "Electron‑phonon
interactions in the high temperature superconductors", Phys. Rev. B1, 44, 5148 (1991).
22. R.
M. Wentzcovitch, "Invariant
molecular dynamics approach to structural phase transitions", Phys. Rev. B1, 44, 2358 (1991).
21. R.
M. Wentzcovitch and J. L. Martins. "First
principles molecular dynamics of Li: test of a new algorithm", Sol. Stat. Comm., 78, 831 (1991).
20. D.
A. Fischer, R. M. Wentzcovitch, R. G. Carr, A. Continenza, and A. J. Freeman, "Graphitic
interlayer states: a carbon K‑edge NEXAFS study", Phys. Rev. B15, Rap. Comm., 44, 1427 (1991).
19. R.
M. Wentzcovitch and P. K. Lam, "hcp
to fcc transformation: a first‑principles investigation”, Phys. Rev. B1, 44, 9155 (1991).
1990
18. R.
M. Wentzcovitch and H. Krakauer, "On
the martensitic transformation of Ca", Phys. Rev. B1, 42, 4563 (1990).
17. P.
K. Lam, R. M. Wentzcovitch, and M. L. Cohen, "High
density phases of boron nitride" in Synthesis and Properties of
Boron Nitride, Materials Science Forum, ed. by J. Pouch and S. A. Alterovitz, Trans Tech
Publications, Aedermannsdorg, Switzerland, 54‑55, 166
(1990).
1989
16. A.
Liu, R. M. Wentzcovitch, and M. L. Cohen, "Atomic
arrangement and electronic structure of BC2N", Phys.
Rev. B15, 39, 1760 (1989).
15. E.
Knittel, R. M. Wentzcovitch, R. Jeanloz, and M. L. Cohen, "Experimental
and theoretical equations of state of cubic boron nitride", Nature, 337, 349 (1989).
14. J.
H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, "Electron‑phonon
interactions in copper oxides: implications for the resistivity", Phys.
Rev. B1, Rap. Comm., 40, 11378 (1989).
13. A.
Continenza, R. M. Wentzcovitch, and A. J. Freeman. "Theoretical
investigation of graphitic BeO", Phys. Rev. B15, 41, 3540 (1989).
12. J.
H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, "Electron‑phonon
interactions in strongly correlated systems: copper oxides", Physica C., 162-164, 1463 (1989).
1988
11. R.
M. Wentzcovitch and M. L. Cohen, "Theoretical
model for hcp to bcc transition in Mg", Phys. Rev. B1, 37, 5571 (1988).
10. D.
Tomanek, R. M. Wentzcovitch, S. G. Louie, and M. L. Cohen, "Calculation
of the electronic and structural properties of BC3", Phys.
Rev. B15, Rap. Comm., 37,
3134 (1988).
9. R.
M. Wentzcovitch, S. Fahy, S. G. Louie, and M.
L. Cohen, "Ab
initio study of the 'graphite to diamond' ‑ like
transitions in BN",
Phys. Rev. B15, 38, 6191 (1988).
8. R.
M. Wentzcovitch, M. L. Cohen, S. G. Louie, and D. Tomanek. "σ
states contribution to the conductivity of BC3", Sol. Stat. Comm., 67,
515 (1988).
7. A.
Liu, R. M. Wentzcovitch, and M. L. Cohen, "Electronic
and structural properties of WC", Phys. Rev. B15,
38, 9483 (1988).
6. R.
M. Wentzcovitch, M. L. Cohen, and S. G. Louie, "Comparative
study of the DOS's of graphite and BC3", Phys.
Lett. A, 131, 457 (1988).
5. R.M.
Wentzcovitch, M. Cardona, M.L. Cohen, and N. Christensen, "X1 and
X3 states of electrons and phonons in zincblende semiconductors", Sol. Stat. Comm., 67, 927 (1988).
1987
4. R.
M. Wentzcovitch, M. L. Cohen, and P. K. Lam, "Theoretical
study of BN, BP and BAs at high pressures", Phys. Rev. B1,
36, 6058 (1987).
1986
3. R.
M. Wentzcovitch, S. L. Richardson, and M. L. Cohen, "Electronic
charge densities at valence and conduction band edges in ZnSe and CdTe", Phys.
Lett. A 114, L203 (1986).
2. R.
M. Wentzcovitch, K. J. Chang, and M. L. Cohen, "Electronic
and structural properties of BN and BP", Phys. Rev. B15,
34, 1071 (1986).
1. R.
M. Wentzcovitch and M. L. Cohen, "Theory
of electronic and structural properties of BAs", J. Phys. C.,
19, 6791 (1986).
Conference Publications
17. P. da Silveira, M. Nunez-Valdez, R. M. Wentzcovitch, M. Pierce, and D. A. Yuen, "VLab: an updated overview of system service and architecture”, Proc. of Teragrid 2011 Conference, http://dl.acm.org/citation.cfm?doid=2016741.2016777 (2011).
16. C. R. S. da Silva, P. Da Silveira, B. B. Karki, R. M. Wentzcovitch, "VLab: a cyberinfrastructure for parameter sampling computations in Materials Science”, IEEE International Symposium on ClusterComputing and the Grid—CCGrid 2007, Rio de Janeiro—Brazil, May 14-17, (2007).
15. R.
M. Wentzcovitch, "Spin
transition in magnesiowustite in Earth's lower mantle”, Geochimica et Cosmochimica Acta , 71,
3772 (2007).
14. K.
Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton, "Electronic
structure of Co1-xFexS2”, Phys. Stat. Sol. (b), 243, 2117 (2006). DOI: 10.1002/pssb.200666821
13. T.
Tsuchiya, R. M. Wentzcovitch, C. R. da Silva, S. de Gironcoli, J. Tsuchiya, "Pressure
induced high spin to low spin transition in magnesiowüstite”, Phys. Stat. Sol. (b), 243, 2111
(2006). DOI: 10.1002/pssb.200666814
12. J.
R. Chelikowsky, T. Kaxiras, and R. M. Wentzcovitch, "Theory
of spintronic materials”, Phys.
Stat. Sol. (b), 243, 2133 (2006). DOI: 10.1002/pssb.200666817
11. R.
M. Wentzcovitch, "Similarities
and contrasts in pressure induced amorphization: insights from first principles
studies", Proceedings
of CECAM Workshop on "Atomic structure and transport in glassy
networks" (2002).
10. L.
P. Stixrude, R. M. Wentzcovitch, B. Kiefer, and C. R. S. da Silva, " Ab Initio
Investigation of the High Pressure Elasticity of Mg2SiO4
Forsterite and Ringwoodite", MRS Proceedings
499, 15 (1998).
9. W.
Duan, G. Paiva, R. Wentzcovitch, and A. Fazzio, "Ruby's
optical transitions: effects of pressure induced phase transformation",
MRS Proceedings 499, 275 (1998).
8. J.
R. Chelikowsky, R. M. Wentzcovitch, C. R. S. da Silva, and N. Binggeli, "A new
pressure induced phase in silica", MRS Proceedings, 499, 243 (1998).
7. R.
S. da Silva and R. M. Wentzcovitch, "A phenomenological equation of state for the lower
mantle", Proceedings
of CECAM Workshop on "How can ab initio calculations contribute to mineral
physics", Lyon, France (1997).
6. R.
M. Wentzcovitch. C. R. S. da Silva, J. R. Chelikowsky, and N. Binggeli, "New phase
and gradual coordination change in silica under pressure", Proceedings Adriatico Research
Conference on "Simple systems at high pressures and temperatures: theory
and experiment", Trieste, Italy (1997).
5. K.
T. Thomson, W. Duan, and R. M. Wentzcovitch, "Polymorphs of alumina predicted by
first principles: implications for the ruby high pressure scale", Proceedings of Conf. on High
Temperature Materials, Santa Fé,
USA (1997).
4. R.
M. Wentzcovitch, G. D. Price, and N. L. Ross, "Ab initio constant
pressure molecular dynamics study of silicated perovskites", Mineralogical Magazine, 58A,
963 (1994) (ISSN 0026‑461X). Proceedings of the VM Goldschmidt
Conference, Edinburgh, UK (1994).
3. J.
H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, "The effect of strong Coulomb
correlations on electron‑phonon interactions in the copper oxides:
Implications for transport", Proceedings of Conf. on Electron‑phonon interactions in
Copper Oxides, (Mexico)
(1991).
2. R.
M. Wentzcovitch, A. Continenza, and A. J. Freeman, "The role
of polarity on the stability of graphitic compounds", "Diamond,
silicon carbide and related wide bandgap
semiconductors", MRS Proceedings
162, 611 (1990).
1. A.L.
Liu, R. M. Wentzcovitch, and M. L. Cohen, "Atomic
arrangement and electronic structure of BC2N", in Graphite and Graphite
Intercalation Compounds, Symposium L of the Fall meeting of the Materials
Research Society, ed. by M. Endo, M. S. Dresselhaus, and G. Dresselhaus (1988).
Books
Edited
3. "Theoretical
and Computational Methods in Mineral Physics: Geophysical Applications", Reviews
in Mineralogy and Geochemistry, Mineralogical Society of Americal, vol. 71 (2010), ed. by R. M.
Wentzcovitch, and L. Stixrude. Online: http://rimg.geoscienceworld.org/current.dtl
2. "Perovskite
Materials", Proceedings
of Symposium D of the Materials Research Society Spring‑02 Meeting, vol.
718 (2002), ed. by R. M. Wentzcovitch, A. Navrotsky, and K. Poeppelmeyer.
1. "High
pressure materials research", Proceedings of Symposium DD of the Materials Research Society Fall‑97
Meeting, vol. 499 (1998), ed. by R. M. Wentzcovitch, R. Hemley, W.
Nellis, and P. Y. Yu.
Video
1. C.
R. S. da Silva and R. M. Wentzcovitch, "First principles investigation of the A7 to simple
cubic transformation in As", Comp. Mat. Sci.'s video library, (accompanied by an
article, Ref. 45).
