Journal Publications

 

2009

 

130.   Y. Yu, R. M. Wentzcovitch, and R. Angel, “First principles study of thermodynamics and order-disorder transition in I41/a MgSiO3 majorite”, J. Geophys. Res., in preparation (2009).

129.   K. Umemoto, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, “Order-disorder phase transition in ice VII-VIII by first principles”, Phys. Rev. Lett., under review (2009).

128.   K. Umemoto, R. M. Wentzcovitch, S. Saito, and T. Miyaki, “Bct-C4: a viable sp3 carbon polymorph”, Phys. Rev. Lett., under review (2009).

127.   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., under review (2009).

126.   K. Umemoto, H. Hsu, and R. M. Wentzcovitch, “Effect of site degeneracies on the spin crossovers in (Mg,Fe)SiO3”, Phys. Earth. Planet. Int., in press (2009).

125.   Y. Yu, R. M. Wentzcovitch, and R. Angel, “Thermodynamics properties of and phase boundary between low pressure and high pressure clinoenstatite”, J. Geophys. Res., in press (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. Mineral., 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: 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.

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 (1X3) 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

 

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, "First principles investigation of the elasticity of earth materials at high pressures", 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.       Liu, R. M. Wentzcovitch, and M. L. Cohen, "Atomic arrangement and electronic structure of BC2N", "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

 

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).