First-Principles Study on the Elastic Properties of Platinum Nitride
FAN Chang-Zeng1,2, SUN Li-Ling1, WANG Yuan-Xu4, WEI Zun-Jie2, LIU Ri-Ping3, ZENG Song-Yan2, WANG Wen-Kui3
1National Laboratory for Superconductivity, Institute of Physics, Chinese Academy of Sciences, Beijing 100080
2Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001
3Key Laboratory of Metastable Material Science and Engineering, Yanshan University, Qinhuangdao 066004
4Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044, Japan
First-Principles Study on the Elastic Properties of Platinum Nitride
FAN Chang-Zeng1,2;SUN Li-Ling1;WANG Yuan-Xu4;WEI Zun-Jie2;LIU Ri-Ping3;ZENG Song-Yan2;WANG Wen-Kui3
1National Laboratory for Superconductivity, Institute of Physics, Chinese Academy of Sciences, Beijing 100080
2Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001
3Key Laboratory of Metastable Material Science and Engineering, Yanshan University, Qinhuangdao 066004
4Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044, Japan
Abstract： Elastic properties of platinum nitride (PtN) are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave (LAPW) method, the plane-wave ultrasoft pseudopotential (PW-PP) and the projector-augmented wave (PAW) methods. The results reveal that: (1) the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; (2) the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; (3) platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem.
FAN Chang-Zeng;SUN Li-Ling;WANG Yuan-Xu;WEI Zun-Jie;LIU Ri-Ping;ZENG Song-Yan;WANG Wen-Kui. First-Principles Study on the Elastic Properties of Platinum Nitride[J]. 中国物理快报, 2005, 22(10): 2637-2638.
FAN Chang-Zeng, SUN Li-Ling, WANG Yuan-Xu, WEI Zun-Jie, LIU Ri-Ping, ZENG Song-Yan, WANG Wen-Kui. First-Principles Study on the Elastic Properties of Platinum Nitride. Chin. Phys. Lett., 2005, 22(10): 2637-2638.
2005, Vol. 22 
