Open Access

Physical Review Letters

, volume 109 , issue 24 , publication number 245503

First-principles determination of the structure of magnesium borohydride.

Xiang-Feng Zhou ^{1, 2}

Artem R. Oganov ^{2, 3}

Guang-rui Qian ²

Qiang Zhu ²

Hide authors affiliations Show authors affiliations: 3 affiliations

School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China |

Department of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA |

Geology Department, Moscow State University, Moscow 119992, Russia |

Publication type: Journal Article

Publication date: 2012-12-10

American Physical Society (APS)

Physical Review Letters

scimago Q1

wos Q1

SJR: 2.856

CiteScore: 15.6

Impact factor: 9.0

ISSN: 00319007, 10797114

DOI: 10.1103/PhysRevLett.109.245503

Copy DOI

PubMed ID: 23368343

General Physics and Astronomy

Abstract

The energy landscape of Mg(BH(4))(2) under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4 and I4(1)/acd, are predicted to be lower in enthalpy by 15.4 and 21.2 kJ/mol, respectively, than the earlier proposed P4(2)nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The density, volume contraction, bulk modulus, and simulated x-ray diffraction patterns of I4(1)/acd and P4 structures are in excellent agreement with the experimental results.

Found

11 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

3 citations

Stavila Vitalie

🥼 🤝

PhD in Chemistry, associate professor, associate member of the USA National Academy of Sciences

249 publications, 15 843 citations

h-index: 63

Sandia National Laboratories California

1 citation

Katanin Andrey

🥼 🤝

DSc in Physics and Mathematics, professor, professor of the Russian Academy of Sciences

115 publications, 3 444 citations, 2 reviews

h-index: 31

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Moscow Institute of Physics and Technology

Skolkovo Institute of Science and Technology

Research interests

Condensed matter physics

Highly correlated electronic systems

Magnetism

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GOST Copy

Zhou X. et al. First-principles determination of the structure of magnesium borohydride. // Physical Review Letters. 2012. Vol. 109. No. 24. 245503

GOST all authors (up to 50) Copy

Zhou X., Oganov A. R., Qian G., Zhu Q. First-principles determination of the structure of magnesium borohydride. // Physical Review Letters. 2012. Vol. 109. No. 24. 245503

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1103/PhysRevLett.109.245503

UR - https://doi.org/10.1103/PhysRevLett.109.245503

TI - First-principles determination of the structure of magnesium borohydride.

T2 - Physical Review Letters

AU - Zhou, Xiang-Feng

AU - Oganov, Artem R.

AU - Qian, Guang-rui

AU - Zhu, Qiang

PY - 2012

DA - 2012/12/10

PB - American Physical Society (APS)

IS - 24

VL - 109

PMID - 23368343

SN - 0031-9007

SN - 1079-7114

ER -

BibTex

Cite this

BibTex (up to 50 authors) Copy

@article{2012_Zhou,

author = {Xiang-Feng Zhou and Artem R. Oganov and Guang-rui Qian and Qiang Zhu},

title = {First-principles determination of the structure of magnesium borohydride.},

journal = {Physical Review Letters},

year = {2012},

volume = {109},

publisher = {American Physical Society (APS)},

month = {dec},

url = {https://doi.org/10.1103/PhysRevLett.109.245503},

number = {24},

pages = {245503},

doi = {10.1103/PhysRevLett.109.245503}

}

Publisher

American Physical Society (APS)

Journal

Physical Review Letters

scimago Q1

wos Q1

SJR

2.856

CiteScore

15.6

Impact factor

9.0

ISSN

00319007 (Print)

10797114 (Electronic)

Labs

Materials Design Laboratory

Profiles

Artem R. Oganov