Two new barium phosphides predicted by first-principles evolutionary algorithm

Hong-Yun Wu, Hui Tang, Guo-Yong Shi, Kun Cao, Tian-Tian Liu, Yue-Hua Su, Chao Zhang and Hong Jiang
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Hong-Yun Wu: Department of Physics, Yantai University, Yantai 264005, P. R. China
Hui Tang: Department of Physics, Yantai University, Yantai 264005, P. R. China
Guo-Yong Shi: Department of Physics, Yantai University, Yantai 264005, P. R. China
Kun Cao: Department of Physics, Yantai University, Yantai 264005, P. R. China
Tian-Tian Liu: Department of Physics, Yantai University, Yantai 264005, P. R. China
Yue-Hua Su: Department of Physics, Yantai University, Yantai 264005, P. R. China
Chao Zhang: Department of Physics, Yantai University, Yantai 264005, P. R. China
Hong Jiang: Department of Physics, Yantai University, Yantai 264005, P. R. China

International Journal of Modern Physics C (IJMPC), 2023, vol. 34, issue 10, 1-7

Abstract: Two stable barium phosphides, Ba2P and BaP, are predicted by an evolutionary algorithm and first-principles calculations. Ba2P is a layered structure and isostructural to rhombohedral anti-CdCl2. The interlayer distance between Ba–P–Ba layers is larger than the intralayer distance of the Ba–P–Ba layers. BaP adopts a body-centered orthorhombic structure composed of P dumbbells. Rhombohedral Ba2P is metallic, whereas body-centered orthorhombic BaP is a semiconductor that exhibits a band gap of 0.345 eV; the dynamical stabilities of these two compounds were confirmed by phonon calculations and analysis. These findings should encourage further experimental study of the Ba–P system.

Keywords: Barium phosphides; dynamical stability; first-principles calculations; crystal structure prediction (search for similar items in EconPapers)
Date: 2023
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DOI: 10.1142/S0129183123501292

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