High-Order Elastic Constants and Anharmonic Properties of NaBH_(4):First-Principles Calculations  

作　　者：ZHANG Xiao-Dong JIANG Zhen-Yi ZHOU Bo HOU Zhu-Feng HOU Yu-Qing 张小东;姜振益;周波;侯柱锋;侯榆青(Institute of Modern Physics,Northwest University,Xi'an 710069;Department of Physics,Fudan University,Shanghai 200433;Department of Electronic Science,Northwest University,Xi'an 710069)

机构地区：[1]Institute of Modern Physics,Northwest University,Xi'an 710069 [2]Department of Physics,Fudan University,Shanghai 200433 [3]Department of Electronic Science,Northwest University,Xi'an 710069

出　　处：《Chinese Physics Letters》2011年第7期236-238,共3页中国物理快报（英文版）

基　　金：by the National Natural Science Foundation of China under Grants Nos 10647008,10674028,50971099;the Department of Education of Shaanxi Province of China under Grant No.09JK752.

摘　　要：We present theoretical studies for second-and third-order elastic constants in NaBH_(4) based on ab initio calculations.Our calculated second−order elastic constants agree well with available experimental results.The anharmonic properties of NaBH_(4),such as pressure derivative of the second−order elastic constants and the Grüneisen constants for long-wavelength acoustic mode γ(q,j),are characterized using the third-order elastic constants.

关 键 词：CONSTANTS NaBH_(4) CONSTANTS 

分 类 号：O17[理学—数学]