Journal of East China Normal University(Natural Science) ›› 2022, Vol. 2022 ›› Issue (2): 84-92.doi: 10.3969/j.issn.1000-5641.2022.02.010

• Physics and Electronics • Previous Articles     Next Articles

First-principles calculations investigations of two-dimensional transition metal phosphide MnTn+1(M = V, Cr; T = P, As, and Sb) slices

Yaqiong ZHANG, Wenhui XIE*()   

  1. School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China
  • Received:2020-12-17 Online:2022-03-25 Published:2022-03-28
  • Contact: Wenhui XIE


In this paper, the atomic structure, stability, electronic structure, and magnetism of two-dimensional transition metal phosphide MnTn+1 (M = V, Cr; T = P, As, and Sb) slices were systematically studied using the first-principles calculations based on density functional theory. By calculating the formation energy and phonon spectrum, it was determined that only V4As5, Cr2P3, Cr3P4, Cr4P5, Cr2As3, and Cr3As4 are stable two-dimensional magnetic multilayers. The results show that these stable two-dimensional magnetic materials are antiferromagnetic metals. In addition, the electronic structure and the magnetic coupling mechanism of these materials were further analyzed.

Key words: first-principles calculations, two-dimensional materials, magnetism, spintronics

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