Structure prediction, electronic, and mechanical properties of alkali metal  MB12 ( M= Be, Mg, Ca, Sr) from first principles

doi:10.1088/1674-1056/abb667

Abstract Using the particle swarm optimization algorithm on structural search methods, we focus our crystal structures search on boron-rich alkali metal compounds of MB₁₂ (M= Be, Mg, Ca, Sr) with simulation cell sizes of 1-2 formula units (f.u.) at 0 GPa. The structure, electronic, and mechanical properties of MB₁₂ are obtained from the density functional theory using the plane-wave pseudopotential method within the generalized gradient approximations. The formation enthalpies of MB₁₂ regarding to solid metal M and solid alpha-boron suggested the predicted structures can be synthesized except for BeB₁₂. The calculated band structures show MB₁₂ (M= Be, Mg, Ca, Sr) are all indirect semiconductors. All the calculated elastic constants of MB₁₂ satisfy the the mechanical stable conditions. The mechanical parameters (i.e., bulk modulus, shear modulus, and Young's modulus) are derived using the Voigt-Reuss-Hill method. The G/B ratios indicated that the MB₁₂ should exhibit brittle behavior. In addition, the hardness, Debye temperature, universal anisotropic index, and the percentage of anisotropy in compression and shear are also discussed in detail. We hope our results can inspire further experimental study on these boron-rich alkali-metal compounds.

Keywords: first-principles calculations structure searching mechanical properties boron-rich alkali-metal compounds

Received: 30 July 2020
Revised: 27 August 2020
Accepted manuscript online: 09 September 2020

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	81.40.Jj	(Elasticity and anelasticity, stress-strain relations)
	62.20.Dy

Fund: Projected supported by the National Natural Science Foundation of China (Grant Nos. U1904179, U1904178, and 51501093), the Key Science Fund of Educational Department of Henan Province, China (Grant Nos. 19A140013 and 20B140010), and the Science Technology Innovation Talents Fund in Universities of Henan Province, China (Grant No. 19HASTIT019).

Corresponding Authors: ^†Corresponding author. E-mail: zhoudawei@nynu.edu.cn

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Chun-Ying Pu(濮春英), Rong-Mei Yu(于荣梅), Ting Wang(王婷), Zhen-Yan X\"ue(薛振彦), Yong-Sheng Zhu(朱永胜), and Da-Wei Zhou(周大伟) Structure prediction, electronic, and mechanical properties of alkali metal MB₁₂ ( M= Be, Mg, Ca, Sr) from first principles 2021 Chin. Phys. B 30 017102

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Structure prediction, electronic, and mechanical properties of alkali metal MB₁₂ ( M= Be, Mg, Ca, Sr) from first principles

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