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Title: Thermoelectric properties of binary LnN (Ln=La and Lu): First principles study

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.
Authors:
; ;  [1] ;  [2] ; ;  [3]
  1. Department of Physics, Indian Institute of Technology Hyderabad, Ordnance Factory Estate, Yeddumailaram-502205, Telangana (India)
  2. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad-500046, Telangana (India)
  3. Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)
Publication Date:
OSTI Identifier:
22490496
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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