Electronic and mechanical properties of the PdN: A first-principles study

被引：5
作者：
Deligoz, E. [1 ]
Colakoglu, K. [2 ]
Ciftci, Y. O. [2 ]
机构：
[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
[2] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2010年 / 247卷 / 09期
关键词：
band structures; first principles calculations; mechanical properties; AB-INITIO; ELASTIC-CONSTANTS; NITRIDES; SYSTEMS; CARBIDES; PHASES; MODEL;
D O I：
10.1002/pssb.200945578
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the density-functional theory. We have considered four different crystal structures of PdN: (i) zinc-blende (ZB), (ii) rock-salt, (iii) cesium chloride, and (iv) wurtzite, and we have found the most stable structure to be ZB. The elastic constants, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, Young's modulus, shear modulus, Debye temperature, longitudinal, transverse, and average sound velocities are calculated for the most stable structure. Charge distributions and density of states are reported to understand the bonding character in the stable phases. The obtained results are compared with the other available theoretical data. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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页码：2155 / 2160
页数：6
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