Parameters for temperature dependence of mean-square displacements for B-, Bi- and Tl-containing binary III-V compounds.

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-05-01 Epub Date: 2012-03-06 DOI:10.1107/S0108767312002681

Marco Schowalter, Andreas Rosenauer, Kerstin Volz

引用次数: 2

Abstract

Mean-square displacements were computed within the harmonic approximation from ab initio force constants for binary B-, Tl- and Bi-containing III-V compounds in sphalerite crystal structures in the temperature range from 0 to 1000 K in steps of 1 K. An Einstein model with a temperature-dependent characteristic frequency was used to model the temperature dependence of the mean-square displacements. A Gaussian was fitted to the temperature dependence of the characteristic frequency and parameters of the Gaussian are given. Phonon dispersion relations and densities of states derived during the computation of the mean-square displacements are also shown.

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含B-、Bi-和tl二元III-V化合物均方位移的温度依赖性参数。

在0 ~ 1000 K温度范围内，用谐波近似计算了闪锌矿晶体结构中含B-、Tl-和bi -三元化合物的均方位移，步长为1 K。采用具有温度依赖特征频率的爱因斯坦模型对均方位移的温度依赖性进行了建模。对特征频率与温度的关系拟合了一个高斯函数，并给出了高斯函数的参数。文中还给出了计算均方位移时声子色散关系和态密度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.