Ab initio calculation of the lattice dynamics of the single-bonded cubic nitrogen

作     者：H. L. Yu, G.W. Yang, Y. Xiao, X. H. Yan, Y. L. Mao, Y. R. Yang, M. X. Cheng, Y, Zhang Key Laboratory for Advanced Materials and Rhelogical Properties, Ministry of Education, Institute of Modern Physics, Xiangtan University, Xiangtan 411105 State key laboratory of optoelectronic materials and technologies, School of Phys. & Eng., Zhongshan University, Guangzhou 510275 

会议名称：《中国化学会第九届全国量子化学学术会议》

会议日期：2005年

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

摘      要：正We present a first principles calculation of lattice dynamical properties of single-bonded cubic nitrogen. Our calculations have been performed using density-functional perturbation theory together with plane-wave expansion and nonlocal pseudopotentials. As a first step we have evaluated the equilibrium structure of single-bonded cubic nitrogen via the minimization of the total energy.