Home
For authors
Submission status

Archive
Archive (English)
Current
   Volumes 113-121
   Volumes 93-112
      Volume 112
      Volume 111
      Volume 110
      Volume 109
      Volume 108
      Volume 107
      Volume 106
      Volume 105
      Volume 104
      Volume 103
      Volume 102
      Volume 101
      Volume 100
      Volume 99
      Volume 98
      Volume 97
      Volume 96
      Volume 95
      Volume 94
      Volume 93
Search
VOLUME 111 (2020) | ISSUE 12 | PAGE 819
First-Principles study of magnetism and half-metallic properties of the d0 quaternary heusler alloys BaNYO (Y = K, Rb and Cs)
DOI: 10.31857/S123456782012006X
Abstract
First-principles theory was applied to investigate the electronic, elastic, magnetic, and half-metallic behaviors of the newly designed quaternary Heusler compounds BaNYO (Y = K, Rb and Cs) without 3d transition metal elements. However, elastic properties show that our compounds are ductile and anisotropic. The calculated results show that our compounds are half-metallic with an integer magnetic moment of 2.00 μB at the equilibrium lattice parameter, with 100 % spin polarization around the Fermi level, which follows the famous Slater-Pauling rule, Mtot=16-Zt, Mtot is the total magnetic moment and Zt is the total number of valence electrons. Based on its equilibrium and strained lattice constants, the magnetic and half-metallic behaviors of this compound have been discussed in detail. Large half-metallic gaps of BaNYO (Y = K, Rb and Cs) compounds of 0.95, 0.90 and 0.85 eV, respectively have been found in our work, which is nearly larger than any previous study. Furthermore, the calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. This theoretical investigation provides further insight into the application of BaNYO compounds as spintronic materials.