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Theoretical investigation of the electronic and thermoelectric behavior of CoV2O4 alloy
- Source :
- International Journal of Computational Materials Science and Engineering. :1950008
- Publication Year :
- 2019
- Publisher :
- World Scientific Pub Co Pte Lt, 2019.
-
Abstract
- Density functional theory (DFT) within Wien2k code is utilized to compute the mechanical, thermal, electronic, magnetic and thermoelectric properties of the cubic spinel CoV2O4. The ground state lattice constant of CoV2O4 alloy agrees with previous literature. The calculated elastic constants of CoV2O4 predict that the present alloy is anisotropic, elastically stable and brittle. Beneficial acoustical applications are expected for the present alloy due to its high calculated Debye temperature and average sound velocities values. The longitudinal and transverse sound velocities modes of vibrations are found maximum along [110] directions compared to [100] and [111] directions. The calculated DOS and band structure show that CoV2O4 is electronically stable. The present alloy possesses a total magnetic moment of 12.0 [Formula: see text] and is classified as a half-metallic ferromagnet. CoV2O4 shows [Formula: see text]-type behavior and favors holes as charge carriers. The present alloy owns beneficial thermoelectric properties and can be used in thermoelectric applications.
- Subjects :
- Numerical Analysis
Materials science
Condensed matter physics
Spinel
Alloy
02 engineering and technology
engineering.material
021001 nanoscience & nanotechnology
01 natural sciences
Computer Science Applications
WIEN2k
Mechanics of Materials
Modeling and Simulation
Seebeck coefficient
0103 physical sciences
Thermoelectric effect
Thermal
engineering
General Materials Science
Density functional theory
010306 general physics
0210 nano-technology
Ground state
Subjects
Details
- ISSN :
- 2047685X and 20476841
- Database :
- OpenAIRE
- Journal :
- International Journal of Computational Materials Science and Engineering
- Accession number :
- edsair.doi...........cee9983d63e2a1858a05121cf14083ea