Shell Model for Elastic and Thermodynamic Properties of Gallium Nitride with Hexagonal Wurtzite Structure  

作　　者：CHENG Yan TU Ya-Jing ZENG Zhao-Yi GOU Qing-Quan 

机构地区：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [3]School of Computer Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China

出　　处：《Communications in Theoretical Physics》2008年第12期1443-1448,共6页理论物理通讯（英文版）

基　　金：The project support by National Natural Science Foundation of China under Grant No. 10776022; Acknowledgment The authors would like to thank Prof. J.D. Gale for his providing us GULP code.

摘　　要：Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure （w-GaN） at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Up on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young＇s modulus E, Poisson＇s ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.

关 键 词：shell model molecular dynamics elastic properties thermodynamic properties GaN 

分 类 号：O56[理学—原子与分子物理]