期刊
SOLID STATE COMMUNICATIONS
卷 151, 期 8, 页码 602-606出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2011.02.005
关键词
Transition metal carbides; Elastic properties; Electronic properties; First-principles
资金
- 111 Project [B08040]
- Northwestern Polytechnical University
- Natural Science Foundation of China [50802076]
The structural, elastic and electronic properties of TiC, ZrC, HfC and TaC have been investigated by first-principles calculations using the plane-wave pseudopotential method. Different exchange-correlation functionals regarding the local density approximation and the PBE, RPBE and PW91 forms of generalized gradient approximation are taken into account. The NaCl-type cubic structures of TMC (TM = Ti, Zr, Hf and Ta) are optimized and confirmed to be mechanically stable. The elastic properties such as the elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio of TMC are investigated, and the performances of LDA and GGA are discussed. The electronic density of state, electron charge density and Mulliken population analysis have been explored to discuss the electronic properties and bonding behaviors of TMC. The present calculation results compare satisfactorily with the experimental data and previous theoretical calculations. (C) 2011 Elsevier Ltd. All rights reserved.
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