Elastic and optical properties of zinc-blende CrSb and its effective mass

The elastic, optical, and effective mass properties of CrSb in zinc-blende (ZB) phase were investigated. The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by ge...

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Bibliographic Details
Published in:Rare metals 2014-10, Vol.33 (5), p.615-621
Main Authors: Rezaee, Sahar, Boochani, Arash, Majidiyan, Masoud, Ghaderi, Atefeh, Solaymani, Shahram, Naseri, Mosayeb
Format: Article
Language:English
Subjects:
Approximation
Bands
Biomaterials
Chemistry and Materials Science
Density
Elastic constants
Energy
Fermi surfaces
Materials Engineering
Materials Science
Mathematical analysis
Metallic Materials
Nanoscale Science and Technology
Optical properties
Physical Chemistry
Plane waves
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Summary:The elastic, optical, and effective mass properties of CrSb in zinc-blende (ZB) phase were investigated. The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by generalized gradient approximation and local density approximation approximations indicate that ZB CrSb is a ductile material and its Debye temperature is rather low. Band structure and density of state calculations introduce the ZB CrSb as a half-metal with spin polarization of 100 %. In metal state, 16th and 17th bands cut off the Fermi level. Calculations study the effective mass, Fermi velocity, and Fermi surface at 16th and 17th bands. In continue, optical quantities such as dielectric function, energy loss function, and optical conductivity were investigated.
ISSN:1001-0521
1867-7185
DOI:10.1007/s12598-014-0233-3