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First-principles investigation of cohesive energy and electronic structure in vanadium phosphides

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Abstract

First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds, such as V3P, V2P, VP, VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions, and covalent bond exists between the V and P atoms of V3P, V2P, VP, VP2 and VP4.

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Authors and Affiliations

  1. Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华) & Xian-you Wang  (王先友)

  2. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education (Xiangtan University), Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华) & Xian-you Wang  (王先友)

  3. School of Chemistry, Xiangtan University, Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华) & Xian-you Wang  (王先友)

  4. Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education (Xiangtan University), Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华) & Xian-you Wang  (王先友)

  5. Key Laboratory of Materials Design and Preparation Technology of Hunan Province (Xiangtan University), Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华), Xian-you Wang  (王先友) & Xu-ping Su  (苏旭平)

Authors
  1. Zhen-hua Yang  (杨振华)
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  2. Xian-you Wang  (王先友)
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  3. Xu-ping Su  (苏旭平)
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Corresponding author

Correspondence to Xian-you Wang  (王先友).

Additional information

Foundation item: Project(20871101) supported by the National Natural Science Foundation of China; Project(09C945) supported by the Scientific Research Fund of Hunan Provincial Education Department, China

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Yang, Zh., Wang, Xy. & Su, Xp. First-principles investigation of cohesive energy and electronic structure in vanadium phosphides. J. Cent. South Univ. 19, 1796–1801 (2012). https://doi.org/10.1007/s11771-012-1210-3

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  • DOI: https://doi.org/10.1007/s11771-012-1210-3

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