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Items: 49

1.

Effects of Induced Stress on Seismic Waves: Validation Based on Ab Initio Calculations.

Tromp J, Marcondes ML, Wentzcovitch RMM, Trampert J.

J Geophys Res Solid Earth. 2019 Jan;124(1):729-741. doi: 10.1029/2018JB016778. Epub 2019 Jan 23.

2.

Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles.

Ghaderi N, Zhang DB, Zhang H, Xian J, Wentzcovitch RM, Sun T.

Sci Rep. 2017 Jul 14;7(1):5417. doi: 10.1038/s41598-017-05523-6.

3.

Premelting hcp to bcc Transition in Beryllium.

Lu Y, Sun T, Zhang P, Zhang P, Zhang DB, Wentzcovitch RM.

Phys Rev Lett. 2017 Apr 7;118(14):145702. doi: 10.1103/PhysRevLett.118.145702. Epub 2017 Apr 7.

PMID:
28430478
4.

A New Line Defect in NdTiO3 Perovskite.

Jeong JS, Topsakal M, Xu P, Jalan B, Wentzcovitch RM, Mkhoyan KA.

Nano Lett. 2016 Nov 9;16(11):6816-6822. Epub 2016 Oct 17.

PMID:
27736081
5.

Nature of the Volume Isotope Effect in Ice.

Umemoto K, Sugimura E, de Gironcoli S, Nakajima Y, Hirose K, Ohishi Y, Wentzcovitch RM.

Phys Rev Lett. 2015 Oct 23;115(17):173005. doi: 10.1103/PhysRevLett.115.173005. Epub 2015 Oct 22.

PMID:
26551113
6.

Searching for high magnetization density in bulk Fe: the new metastable Fe₆ phase.

Umemoto K, Himmetoglu B, Wang JP, Wentzcovitch RM, Cococcioni M.

J Phys Condens Matter. 2015 Jan 14;27(1):016001. doi: 10.1088/0953-8984/27/1/016001. Epub 2014 Nov 26.

PMID:
25425567
7.

Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle.

Wu Z, Wentzcovitch RM.

Proc Natl Acad Sci U S A. 2014 Jul 22;111(29):10468-72. doi: 10.1073/pnas.1322427111. Epub 2014 Jul 7.

8.

Phonon quasiparticles and anharmonic free energy in complex systems.

Zhang DB, Sun T, Wentzcovitch RM.

Phys Rev Lett. 2014 Feb 7;112(5):058501. Epub 2014 Feb 5.

PMID:
24580631
9.

An adaptive genetic algorithm for crystal structure prediction.

Wu SQ, Ji M, Wang CZ, Nguyen MC, Zhao X, Umemoto K, Wentzcovitch RM, Ho KM.

J Phys Condens Matter. 2014 Jan 22;26(3):035402. doi: 10.1088/0953-8984/26/3/035402. Epub 2013 Dec 18.

PMID:
24351274
10.

Elastic anomalies in a spin-crossover system: ferropericlase at lower mantle conditions.

Wu Z, Justo JF, Wentzcovitch RM.

Phys Rev Lett. 2013 May 31;110(22):228501. Epub 2013 May 30.

PMID:
23767753
11.

Spin-state crossover and hyperfine interactions of ferric iron in MgSiO(3) perovskite.

Hsu H, Blaha P, Cococcioni M, Wentzcovitch RM.

Phys Rev Lett. 2011 Mar 18;106(11):118501. Epub 2011 Mar 14.

PMID:
21469904
12.

Body-centered tetragonal C4: a viable sp3 carbon allotrope.

Umemoto K, Wentzcovitch RM, Saito S, Miyake T.

Phys Rev Lett. 2010 Mar 26;104(12):125504. Epub 2010 Mar 26.

PMID:
20366546
13.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM.

J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.

PMID:
21832390
14.

Anomalous compressibility of ferropericlase throughout the iron spin cross-over.

Wentzcovitch RM, Justo JF, Wu Z, da Silva CR, Yuen DA, Kohlstedt D.

Proc Natl Acad Sci U S A. 2009 May 26;106(21):8447-52. doi: 10.1073/pnas.0812150106. Epub 2009 May 13.

15.

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar.

Umemoto K, Wentzcovitch RM.

Proc Natl Acad Sci U S A. 2008 May 6;105(18):6526-30. doi: 10.1073/pnas.0711925105. Epub 2008 May 1.

16.

Composition controlled spin polarization in Co(1-x)Fe(x)S(2) alloys.

Leighton C, Manno M, Cady A, Freeland JW, Wang L, Umemoto K, Wentzcovitch RM, Chen TY, Chien CL, Kuhns PL, Hoch MJ, Reyes AP, Moulton WG, Dahlberg ED, Checkelsky J, Eckert J.

J Phys Condens Matter. 2007 Aug 8;19(31):315219. doi: 10.1088/0953-8984/19/31/315219. Epub 2007 Jul 4.

PMID:
21694119
17.

Theoretical determination of the structures of CaSiO3 perovskites.

Caracas R, Wentzcovitch RM.

Acta Crystallogr B. 2006 Dec;62(Pt 6):1025-30. Epub 2006 Nov 14.

PMID:
17108656
18.

Spin transition in magnesiowüstite in earth's lower mantle.

Tsuchiya T, Wentzcovitch RM, da Silva CR, de Gironcoli S.

Phys Rev Lett. 2006 May 19;96(19):198501. Epub 2006 May 18.

PMID:
16803146
19.

Dissociation of MgSiO3 in the cores of gas giants and terrestrial exoplanets.

Umemoto K, Wentzcovitch RM, Allen PB.

Science. 2006 Feb 17;311(5763):983-6.

20.

MgSiO3 postperovskite at D'' conditions.

Wentzcovitch RM, Tsuchiya T, Tsuchiya J.

Proc Natl Acad Sci U S A. 2006 Jan 17;103(3):543-6. Epub 2006 Jan 9.

21.

Co1-xFexS2: a tunable source of highly spin-polarized electrons.

Wang L, Umemoto K, Wentzcovitch RM, Chen TY, Chien CL, Checkelsky JG, Eckert JC, Dahlberg ED, Leighton C.

Phys Rev Lett. 2005 Feb 11;94(5):056602. Epub 2005 Feb 11.

PMID:
15783672
22.

Anomalous pressure-induced transition(s) in ice XI.

Umemoto K, Wentzcovitch RM, Baroni S, de Gironcoli S.

Phys Rev Lett. 2004 Mar 12;92(10):105502. Epub 2004 Mar 12.

PMID:
15089212
23.

Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle.

Wentzcovitch RM, Karki BB, Cococcioni M, de Gironcoli S.

Phys Rev Lett. 2004 Jan 9;92(1):018501. Epub 2004 Jan 9.

PMID:
14754029
24.

First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions

Karki BB, Wentzcovitch RM, de Gironcoli S, Baroni S.

Science. 1999 Nov 26;286(5445):1705-7.

25.

Polymorphs of Alumina Predicted by First Principles: Putting Pressure on the Ruby Pressure Scale

Thomson KT, Wentzcovitch RM, Bukowinski MST.

Science. 1996 Dec 13;274(5294):1880-2.

PMID:
8943195
26.

First-principles study of titanium oxides.

Leung C, Weinert M, Allen PB, Wentzcovitch RM.

Phys Rev B Condens Matter. 1996 Sep 15;54(11):7857-7864. No abstract available.

PMID:
9984460
27.

Wentzcovitch et al. reply.

Wentzcovitch RM, Schulz WW, Allen PB.

Phys Rev Lett. 1994 Nov 28;73(22):3043. No abstract available.

PMID:
10057271
28.

Stability of carbon nitride solids.

Liu AY, Wentzcovitch RM.

Phys Rev B Condens Matter. 1994 Oct 1;50(14):10362-10365. No abstract available.

PMID:
9975128
29.

hcp-to-bcc pressure-induced transition in Mg simulated by ab initio molecular dynamics.

Wentzcovitch RM.

Phys Rev B Condens Matter. 1994 Oct 1;50(14):10358-10361. No abstract available.

PMID:
9975127
30.

Mechanical instabilities in AlPO4.

Keskar NR, Chelikowsky JR, Wentzcovitch RM.

Phys Rev B Condens Matter. 1994 Oct 1;50(13):9072-9078. No abstract available.

PMID:
9974949
31.

VO2: Peierls or Mott-Hubbard? A view from band theory.

Wentzcovitch RM, Schulz WW, Allen PB.

Phys Rev Lett. 1994 May 23;72(21):3389-3392. No abstract available.

PMID:
10056186
32.

Simulating the amorphization of alpha -quartz under pressure.

Binggeli N, Chelikowsky JR, Wentzcovitch RM.

Phys Rev B Condens Matter. 1994 Apr 1;49(14):9336-9340. No abstract available.

PMID:
10009730
33.

Electronic band structure and bonding in Nb3O3.

Schulz WW, Wentzcovitch RM.

Phys Rev B Condens Matter. 1993 Dec 15;48(23):16986-16991. No abstract available.

PMID:
10008298
34.

Phase diagram and thermodynamic properties of solid magnesium in the quasiharmonic approximation.

Althoff JD, Allen PB, Wentzcovitch RM, Moriarty JA.

Phys Rev B Condens Matter. 1993 Nov 1;48(18):13253-13260. No abstract available.

PMID:
10007716
35.

Resistivity of the high-temperature metallic phase of VO2.

Allen PB, Wentzcovitch RM, Schulz WW, Canfield PC.

Phys Rev B Condens Matter. 1993 Aug 15;48(7):4359-4363. No abstract available.

PMID:
10008907
36.

Ab initio molecular dynamics with variable cell shape: Application to MgSiO3.

Wentzcovitch RM, Martins JL, Price GD.

Phys Rev Lett. 1993 Jun 21;70(25):3947-3950. No abstract available.

PMID:
10054006
37.

Energy versus free-energy conservation in first-principles molecular dynamics.

Wentzcovitch RM, Martins JL, Allen PB.

Phys Rev B Condens Matter. 1992 May 15;45(19):11372-11374. No abstract available.

PMID:
10001073
38.

fcc-to-hcp transformation: A first-principles investigation.

Wentzcovitch RM, Lam PK.

Phys Rev B Condens Matter. 1991 Nov 1;44(17):9155-9158. No abstract available.

PMID:
9998893
39.

Invariant molecular-dynamics approach to structural phase transitions.

Wentzcovitch RM.

Phys Rev B Condens Matter. 1991 Aug 1;44(5):2358-2361. No abstract available.

PMID:
9999791
40.

Graphitic interlayer states: A carbon K near-edge x-ray-absorption fine-structure study.

Fischer DA, Wentzcovitch RM, Carr RG, Continenza A, Freeman AJ.

Phys Rev B Condens Matter. 1991 Jul 15;44(3):1427-1429. No abstract available.

PMID:
9999671
41.

Martensitic transformation of Ca.

Wentzcovitch RM, Krakauer H.

Phys Rev B Condens Matter. 1990 Sep 1;42(7):4563-4567. No abstract available.

PMID:
9995988
42.

Theoretical investigation of graphitic BeO.

Continenza A, Wentzcovitch RM, Freeman AJ.

Phys Rev B Condens Matter. 1990 Feb 15;41(6):3540-3544. No abstract available.

PMID:
9994150
43.

Atomic arrangement and electronic structure of BC2N.

Liu AY, Wentzcovitch RM, Cohen ML.

Phys Rev B Condens Matter. 1989 Jan 15;39(3):1760-1765. No abstract available.

PMID:
9948392
44.

Structural and electronic properties of WC.

Liu AY, Wentzcovitch RM, Cohen ML.

Phys Rev B Condens Matter. 1988 Nov 15;38(14):9483-9489. No abstract available.

PMID:
9945763
45.

Ab initio study of graphite --> diamondlike transitions in BN.

Wentzcovitch RM, Fahy S, Cohen ML, Louie SG.

Phys Rev B Condens Matter. 1988 Sep 15;38(9):6191-6195. No abstract available.

PMID:
9947080
46.

Theoretical model for the hcp-bcc transition in Mg.

Wentzcovitch RM, Cohen ML.

Phys Rev B Condens Matter. 1988 Apr 1;37(10):5571-5576. No abstract available.

PMID:
9943748
47.

Calculation of electronic and structural properties of BC3.

Tomanek D, Wentzcovitch RM, Louie SG, Cohen ML.

Phys Rev B Condens Matter. 1988 Feb 15;37(6):3134-3136. No abstract available.

PMID:
9944901
48.

Theoretical study of BN, BP, and BAs at high pressures.

Wentzcovitch RM, Cohen ML, Lam PK.

Phys Rev B Condens Matter. 1987 Oct 15;36(11):6058-6068. No abstract available.

PMID:
9942288
49.

Electronic and structural properties of BN and BP.

Wentzcovitch RM, Chang KJ, Cohen ML.

Phys Rev B Condens Matter. 1986 Jul 15;34(2):1071-1079. No abstract available.

PMID:
9939723

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