期刊
EUROPEAN PHYSICAL JOURNAL B
卷 86, 期 1, 页码 -出版社
SPRINGER
DOI: 10.1140/epjb/e2012-30584-1
关键词
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资金
- National Natural Science Foundation of China [11204371]
- Fundamental Research Funds for the Central Universities of China [2012QNA39]
Ab initio calculations within the framework of density-functional theory employing the local density approximation have been performed to study the structural, elastic, electronic and dynamical properties for cubic double perovskite Ba2MgWO6 under hydrostatic pressure. The calculated ground-state properties and compression curve are in good agreement with the available experimental results. Pressure-induced enhancements of elastic constants, aggregate elastic moduli, elastic wave velocities and Debye temperature are observed, without any softening behaviors. Upon compression, the fundamental indirect energy gap E-g(Gamma-X) first increases slightly and then monotonically decreases. A linear-response approach is adopted to derive the full phonon-dispersion curves and phonon density of states. Evolution with pressure of the zone-center phonon frequencies for Raman-and infrared-active modes is analyzed. A pressure-induced soft optically silent T-1g phonon mode is identified near the Gamma point, signifying a structural dynamical instability. Our calculated results reveal that, when the pressure is high enough, besides bond shortening, the W-O-Mg bond becomes nonlinear, resulting in octahedral tilting distortion and thus a slight departure from the ideal cubic symmetry.
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