Thermoelectric properties of binary LnN (Ln=La and Lu): First principles study
- Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad-500046, Telangana (India)
- Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)
First principles density functional calculations were carried out to study the electronic structure and thermoelectric properties of LnN (Ln = La and Lu) using the full potential linearized augmented plane wave (FP-LAPW) method. The thermoelectric properties were calculated by solving the Boltzmann transport equation within the constant relaxation time approximation. The obtained lattice parameters are in good agreement with the available experimental and other theoretical results. The calculated band gaps using the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), of both compounds are in good agreement with the available experimental values. Thermoelectric properties like thermopower (S), electrical conductivity scaled by relaxation time (σ/τ) and power-factor (S{sup 2}σ/τ) are calculated as functions of the carrier concentration and temperature for both compounds. The calculated thermoelectric properties are compared with the available experimental results of the similar material ScN.
- OSTI ID:
- 22490496
- Journal Information:
- AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
Thermoelectric properties of chalcopyrite type CuGaTe{sub 2} and chalcostibite CuSbS{sub 2}
Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si
Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOLTZMANN EQUATION
COMPARATIVE EVALUATIONS
CONCENTRATION RATIO
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
ENERGY GAP
LANTHANUM NITRIDES
LATTICE PARAMETERS
LUTETIUM COMPOUNDS
RELAXATION TIME
SCANDIUM NITRIDES
TEMPERATURE DEPENDENCE
THERMOELECTRIC PROPERTIES
WAVE PROPAGATION