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Journal of Superconductivity and Novel Magnetism

, Volume 27, Issue 8, pp 1935–1940 | Cite as

First-Principles Study on the (111) Surface of Half-Metallic CsN

  • Xiao-Ping Wei
  • Yan-Dong Chu
  • Xiao-Wei Sun
  • Yan E
  • Yong-Zhong Xing
ORIGINAL PAPER
  • 190 Downloads

Abstract

Using the full-potential local-orbital minimum-basis method based on electronic structure calculations, we have probed the structural, electronic, and magnetic properties of the (111) surface of CsCl-type CsN. Our results indicate that bulk CsN is found to be a half-metallic ferromagnet at equilibrium lattice constant with a total spin magnetic moment of 2.0 μB per formula unit. At the same equilibrium lattice constant, the Cs-terminated (111) and N-terminated (111) surfaces preserve the half-metallic characteristics of the bulk CsN. In addition, we also show that the Cs-terminated (111) surface is energetically more stable than the N-terminated (111) surface.

Keywords

Half-metallicity Surface First-principles calculations Electronic structure 

Notes

Acknowledgments

This work is financially supported by International Science and Technology Cooperation Program of Gansu province in China (No. 1104WCGA195). This work is also supported by Nature Science Foundation in China (Grant No. 11265013, 11161027, and 11164013).

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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • Xiao-Ping Wei
    • 1
  • Yan-Dong Chu
    • 1
  • Xiao-Wei Sun
    • 1
  • Yan E
    • 1
  • Yong-Zhong Xing
    • 2
  1. 1.The School of Mathematics and PhysicsLanzhou Jiaotong UniversityLanzhouPeople’s Republic of China
  2. 2.Department of PhysicsTianshui Normal UniversityTianshuiPeople’s Republic of China

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