| First-Principles Study on the Elastic Properties of Platinum Nitride |
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| 作者姓名： | 范长增 孙力玲 王渊旭 魏尊杰 刘日平 曾松岩 王文魁 |
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| 作者单位： | [1]National Laboratory for Superconductivity, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 [2]Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 [3]Key Laboratory of Metastable ]tlaterial Science and Engineering, Yanshan University, Qinhuangdao 066004 [4]Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044, Japan |
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| 基金项目： | Supported by tile National Natural Science Foundation of China under Grant Nos 10299041 and 50325103. |
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| 摘 要： | 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 （PWPP） 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.
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| 关 键 词： | 氮化铂 弹性性质 优先原则 相对论 平面波 |
| 收稿时间： | 2005-06-20 |
| 修稿时间： | 2005-06-20 |
First-Principles Study on the Elastic Properties of Platinum Nitride |
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| Fan ChangZeng;Sun LiLing;Wang YuanXu;Wei ZunJie;Liu RiPing;Ceng SongYan;Wang WenKui.First-Principles Study on the Elastic Properties of Platinum Nitride[J].Chinese Physics Letters,2005,22(10):2637-2638. |
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| Authors: | Fan ChangZeng;Sun LiLing;Wang YuanXu;Wei ZunJie;Liu RiPing;Ceng SongYan;Wang WenKui |
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