Chenda Xiao, Min Xu, S. Feng, Feiran Deng, Yi Huang, Feng Miao, LingWei Xiang
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引用次数: 0
Abstract
The structural stability, electronic properties,the elastic properties and hardness of three C-doped CrB4 compounds were calculated by first principle calculations method. The electronic properties were carried out to discuss the effect of doped C on the conductivity, chemical bonding components and orbital hybridization of CrB4. What is more, we employed a semiempirical method to evaluate the hardness of these three crystals. Mechanical properties and large hardness of them indicate that they are hard materials. In addition, the influence of pressure on the elastic constants of the three structures is different. The c-axis direction of CrCB3 and CrC2B2 is relatively more difficult to compress.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.