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Items: 1 to 20 of 146

1.

Role of dynamical instability in the ab initio phase diagram of calcium.

Di Gennaro M, Saha SK, Verstraete MJ.

Phys Rev Lett. 2013 Jul 12;111(2):025503. Epub 2013 Jul 10.

PMID:
23889418
2.

Anharmonic stabilization of the high-pressure simple cubic phase of calcium.

Errea I, Rousseau B, Bergara A.

Phys Rev Lett. 2011 Apr 22;106(16):165501. Epub 2011 Apr 20.

PMID:
21599380
3.

Calcium peroxide from ambient to high pressures.

Nelson JR, Needs RJ, Pickard CJ.

Phys Chem Chem Phys. 2015 Mar 14;17(10):6889-95. doi: 10.1039/c4cp05644b.

PMID:
25673010
4.

Structural stability and thermal properties of BeO from the quasiharmonic approximation.

Wdowik UD.

J Phys Condens Matter. 2010 Feb 3;22(4):045404. doi: 10.1088/0953-8984/22/4/045404. Epub 2010 Jan 12.

PMID:
21386315
5.

A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures.

Li J, Sode O, Voth GA, Hirata S.

Nat Commun. 2013;4:2647. doi: 10.1038/ncomms3647. Erratum in: Nat Commun. 2015;6:8907.

PMID:
24145659
6.

Hybrid functional study rationalizes the simple cubic phase of calcium at high pressures.

Liu H, Cui W, Ma Y.

J Chem Phys. 2012 Nov 14;137(18):184502. doi: 10.1063/1.4765326.

PMID:
23163378
7.

Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite.

Saidi WA, Choi JJ.

J Chem Phys. 2016 Oct 14;145(14):144702.

PMID:
27782531
8.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
9.

Metallization of vanadium dioxide driven by large phonon entropy.

Budai JD, Hong J, Manley ME, Specht ED, Li CW, Tischler JZ, Abernathy DL, Said AH, Leu BM, Boatner LA, McQueeney RJ, Delaire O.

Nature. 2014 Nov 27;515(7528):535-9. doi: 10.1038/nature13865. Epub 2014 Nov 10.

PMID:
25383524
10.

Pressure-induced cubic to monoclinic phase transformation in erbium sesquioxide Er(2)O(3).

Guo Q, Zhao Y, Jiang C, Mao WL, Wang Z, Zhang J, Wang Y.

Inorg Chem. 2007 Jul 23;46(15):6164-9. Epub 2007 Jun 27.

PMID:
17595073
11.

Cu₂O behavior under pressure: an ab initio study.

Cortona P, Mebarki M.

J Phys Condens Matter. 2011 Feb 2;23(4):045502. doi: 10.1088/0953-8984/23/4/045502. Epub 2011 Jan 12.

PMID:
21406887
12.

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.

Li XZ, Walker B, Probert MI, Pickard CJ, Needs RJ, Michaelides A.

J Phys Condens Matter. 2013 Feb 27;25(8):085402. doi: 10.1088/0953-8984/25/8/085402. Epub 2013 Jan 30.

PMID:
23360786
13.

High-pressure Raman scattering of CaWO₄ up to 46.3 GPa: evidence of a new high-pressure phase.

Botella P, Lacomba-Perales R, Errandonea D, Polian A, Rodríguez-Hernández P, Muñoz A.

Inorg Chem. 2014 Sep 15;53(18):9729-38. doi: 10.1021/ic5012555. Epub 2014 Aug 27.

PMID:
25162383
14.

Pressure-driven phase transitions in NaBH4: theory and experiments.

Kim E, Kumar R, Weck PF, Cornelius AL, Nicol M, Vogel SC, Zhang J, Hartl M, Stowe AC, Daemen L, Zhao Y.

J Phys Chem B. 2007 Dec 20;111(50):13873-6. Epub 2007 Nov 22.

PMID:
18031032
15.

Dynamical stability of body center cubic iron at the Earth's core conditions.

Luo W, Johansson B, Eriksson O, Arapan S, Souvatzis P, Katsnelson MI, Ahuja R.

Proc Natl Acad Sci U S A. 2010 Jun 1;107(22):9962-4. doi: 10.1073/pnas.1004076107. Epub 2010 May 17.

16.

Structural phase transition of CdTe: an ab initio study.

Alptekin S.

J Mol Model. 2013 Jan;19(1):421-6. doi: 10.1007/s00894-012-1568-z. Epub 2012 Sep 2.

PMID:
22940875
17.

Vibrational properties and phase transitions in II-VI materials: lattice dynamics, ab initio studies and inelastic neutron scattering measurements.

Basak T, Rao MN, Gupta MK, Chaplot SL.

J Phys Condens Matter. 2012 Mar 21;24(11):115401. doi: 10.1088/0953-8984/24/11/115401. Epub 2012 Feb 21.

PMID:
22354098
18.

Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon-phonon interaction.

Souvatzis P, Björkman T, Eriksson O, Andersson P, Katsnelson MI, Rudin SP.

J Phys Condens Matter. 2009 Apr 29;21(17):175402. doi: 10.1088/0953-8984/21/17/175402. Epub 2009 Mar 24.

PMID:
21825417
19.

Distortions and stabilization of simple-cubic calcium at high pressure and low temperature.

Mao WL, Wang L, Ding Y, Yang W, Liu W, Kim DY, Luo W, Ahuja R, Meng Y, Sinogeikin S, Shu J, Mao HK.

Proc Natl Acad Sci U S A. 2010 Jun 1;107(22):9965-8. doi: 10.1073/pnas.1005279107. Epub 2010 May 17. Erratum in: Proc Natl Acad Sci U S A. 2010 Jun 8;107(23):10765. Proc Natl Acad Sci U S A. 2010 Jul 13;107(28):12734.

20.

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition.

Erba A, Navarrete-López AM, Lacivita V, D'Arco P, Zicovich-Wilson CM.

Phys Chem Chem Phys. 2015 Jan 28;17(4):2660-9. doi: 10.1039/c4cp04414b. Epub 2014 Dec 11.

PMID:
25502836

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