论文标题
BAS的温度依赖性弹性常数和热力学特性：Ab-Initio研究
Temperature dependent elastic constants and thermodynamic properties of BAs: an ab-initio investigation
论文作者
论文摘要
我们介绍了BAS的温度依赖性弹性常数的AB-Initio研究，BAS是一种半导体，表现出超高的热导率，并且正在研究电子中的热管理。我们通过计算沿$ [111] $方向的纵向声学模式的温度相关声音速度来测试预测的一致性，并与实验进行比较。此外，作为副产品，我们介绍了室温声子分散剂，以及与温度相关的热膨胀，同烷热容量以及平均Grüneisen参数，与最新更新的实验和先前计算相比，在可用的情况下进行了比较。最后，我们介绍了均等平方原子位移的理论估计值。
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of our predictions by computing the temperature dependent sound velocity of the longitudinal acoustic mode along the $[111]$ direction and comparing with experiment. Furthermore, as a byproduct, we present the room temperature phonon dispersions, and the temperature dependent thermal expansion, isobaric heat capacity, and average Grüneisen parameter comparing with the most updated experiments and previous calculations when available. Finally, we present the theoretical estimate of the temperature dependent mean square atomic displacements.
