期刊
SOLID STATE COMMUNICATIONS
卷 187, 期 -, 页码 28-32出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2014.02.019
关键词
Iron borides; Mechanical properties; Electronic structures
资金
- Graduate Education Innovation Program of Shanghai
- Special Foundation of Ocean Renewable Energy of State Oceanic Administration [SHME2013JS01]
- National Natural Science Foundation of China [51072213]
- Field of Basic Research [13JC1402900, 11JC1404700]
- Local Colleges Faculty Construction for Science and Technology Commission of Shanghai Municipality [11160501000]
The structural properties, mechanical behaviors and electronic structures of FeB4 and FeB2 have been studied systematically by first-principles calculations considering the strong correlation effect. Our results show that FeB4 is incompressible and hard, but the recently reported superhard feature [Phys. Rev. Lett. 111 (2013) 1570021 is not supported by the present calculations. interestingly, we find that FeB2 rivals FeB4 in hardness. By analyzing their crystal geometries, band structures and density of states, we elucidate the underlying origins of the related physical properties. (C) 2014 Elsevier Ltd. All rights reserved.
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