Dynamics and polarization of group-III nitride lattices: A first-principles study
Dynamics and polarization of group-III nitride lattices: A first-principles study
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III 族氮化物晶格的动力学和极化：第一性原理研究
DOI：
10.1103/physrevb.62.8003
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发表时间：
2000
影响因子：
3.7
通讯作者：
J. Furthmüller
中科院分区：
文献类型：
--
作者：
F. Bechstedt;U. Grossner;J. Furthmüller
我们全面介绍了硼、铝、镓和氮化铟的动态和静电特性。我们的研究基于密度泛函理论和局部密度近似中的第一原理计算。从仔细研究纤锌矿和闪锌矿多型体的结构开始，研究氮化物晶格的重要性质。其中包括动态电荷和自发极化场。给出了四种 III 族氮化物的声子色散关系。化学趋势源自共价键和离子键的不同强度并与之相关。
We present a comprehensive picture of dynamical and electrostatic properties of boron, aluminum, gallium, and indium nitride. Our investigations are based on first-principles calculations within the density-functional theory and the local-density approximation. Starting from a careful investigation of the structure of the wurtzite and zinc-blende polytypes, important properties of the nitride lattices are studied. Among them are the dynamical charges and the spontaneous polarization field. The phonon dispersion relations are presented for the four group-III nitrides. Chemical trends are derived and related to the different strengths of covalent and ionic bonding.