Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study
Bin-Hua Chu1** , Yuan Zhao1 , Jin-Liang Yan1 , Da Li2
1 School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 2640252 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012
Abstract ：A new phase of RhB$_{4}$ is predicted based on first-principles calculations. The new phase belongs to the orthorhombic $Pnnm$ space group, named as $o$-RhB$_{4}$, and analysis of the calculated enthalpy shows that $o$-RhB$_{4}$ belongs to the orthorhombic $Pnnm$ space group. The calculated phonon band structure shows that the orthorhombic $Pnnm$ $o$-RhB$_{4}$ structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.
收稿日期: 2017-09-18
出版日期: 2017-12-17
:
64.60.Ej
(Studies/theory of phase transitions of specific substances)
64.60.Bd
(General theory of phase transitions)
64.60.-i
(General studies of phase transitions)
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