Structural, elastic, electronic and dynamical properties of Ba2MgWO6 double perovskite under pressure from first principles
Structural, elastic, electronic and dynamical properties of Ba2MgWO6 double perovskite under pressure from first principles
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第一原理压力下 Ba2MgWO6 双钙钛矿的结构、弹性、电子和动力学特性
DOI：
10.1140/epjb/e2012-30584-1
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发表时间：
2013-01
影响因子：
1.6
通讯作者：
Liwei Shi, L. Wu, Y.F. Duan, J. Hu, X.Q. Yang, G.
中科院分区：
文献类型：
--
作者：
Liwei Shi, L. Wu, Y.F. Duan, J. Hu, X.Q. Yang, G.
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 EgΓ−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 T1g phonon mode is identified near the Γ 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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影响因子：
3.3
作者：
K. Wallwork;B. Kennedy;Qing-di Zhou;Yongjae Lee;T. Vogt
通讯作者：
K. Wallwork;B. Kennedy;Qing-di Zhou;Yongjae Lee;T. Vogt
影响因子：
3.2
作者：
Ravindran, P;Fast, L;Eriksson, O
通讯作者：
Eriksson, O
DOI：
10.1073/pnas.30.9.244
发表时间：
1944-01-01
影响因子：
11.1
作者：
Murnaghan, FD
通讯作者：
Murnaghan, FD
影响因子：
3.8
作者：
B. Manoun;J. Igartua;P. Lazor
通讯作者：
B. Manoun;J. Igartua;P. Lazor
影响因子：
3.7
作者：
Gonze, X;Lee, C
通讯作者：
Lee, C