Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure

• Authors: Xiao-Ping Wei , Ya-Ling Zhang , Qing Wang , Jian-Bo Deng
• Languages of publication: EN

Abstracts

EN

Using full-potential local-orbital minimum-basis method within density functional theory, we study the phase transition, electronic and magnetic properties of CsN and RbN alloys under external pressure. Concerning the phase transition, we consider three possible crystal structures, including caesium chloride (CsCl), rock salt (RS) and zinc blende (ZB) ones. Calculations of enthalpy exhibit that a pressure-induced phase transition occurs between the three structures, and the phase transitions are difficult to be distinguished under ambient condition (P=0 GPa). As the further increase of pressure, they can be specified clearly. In addition, the electronic calculations indicate that both alloys are half-metallic ferromagnets with a total magnetic moment of 2.000 μ_{B}, which is promising for fabricating spin injection devices. Finally, we discuss the electronic and magnetic properties of CsN and RbN under external pressure. A pressure-induced delocalized electronic states and magnetic phase transition are observed in RbN and CsN alloys.

Keywords

EN

71.15.Mb; 71.55.Ak; 74.62.Fj

Discipline

• 71.55.Ak: Metals, semimetals, and alloys
• 74.62.Fj: Effects of pressure
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 3
• Pages: 373-376

Dates

published

2015-09

received

2015-01-28

(unknown)

2015-07-06

Contributors

author

Xiao-Ping Wei

• The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P.R. China

author

Ya-Ling Zhang

• Institute of Modern Physics, Chinese Academy of Sciences, 730000, Lanzhou, P.R. China

author

Qing Wang

• The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P.R. China

author

Jian-Bo Deng

• Department of Physics, Lanzhou University, Lanzhou 730000, P.R. China

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Identifiers

DOI

10.12693/APhysPolA.128.373