Citation: DING Ying-Chun, XIAO Bing. Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1621-1632. doi: 10.3866/PKU.WHXB20110730 shu

Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄

DING Ying-Chun ^1, ,
XIAO Bing ²

1.
1. College of Optoelectronics technology, Chengdu University of Information Technology, Chengdu 610225, P. R. China;
2. Department of Physics and Engineering Physics, School of Science and Engineering, Tulane University, New Orleans, Louisiana, 70118, USA

Received Date: 29 March 2011
Available Online: 1 June 2011

First-principles calculations were carried out to investigate the crystal structures, band structure, density of states, partial densities of states, Mulliken population and elastic properties of two BeP₂N₄ polymorphs namely phenakite and spinel. The generalized gradient approximation (GGA) and local density approximation (LDA) were used. The calculated results agree well with the experimental data and other theoretical calculations. The electronic structures of BeP₂N₄ indicate that they are insulators with wide bandgaps. The mechanical moduli of the spinel structure are larger than that of phenakite. The hardness of the two polymorphs was evaluated based on the methods proposed by Sung and Gao et al. Although the bulk modulus of phenakite is small the results indicate that it is a relatively hard material. On the other hand, the spinel structure is a super hard phase. When the pressure increases the phenakite structure gradually becomes malleable. The calculated GGA transition pressure from phenakite to spinel is 14 GPa, which is smaller than the predicted value of 24 GPa.
- First-principles,
- Electronic structure,
- Mechanical property,
- Intrinsic hardness
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Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄