skip to main content

SciTech ConnectSciTech Connect

Title: Thermoelectric, electronic, optical and chemical bonding properties of Ba{sub 2}PrRuO{sub 6}: At temperature 7 K and 150 K

Highlights: • DFT-FPLAPW method used for calculating the electronic structure. • The Fermi surface of BPRO (7 K and 150 K) is also calculated. • The complex dielectric function has been calculated. • Thermoelectric properties were also calculated using BoltzTraP code. • Power factor shows that both compounds are good thermoelectric materials at 600 K. - Abstract: We present first principles calculations of the band structure, density of states, electronic charge density, Fermi surface and optical properties of Ba{sub 2}PrRuO{sub 6} single crystals at two different temperatures. The atomic positions were optimized by minimizing the forces acting on the atoms. We have employed the full potential linear augmented plane wave method within local density approximation, generalized gradient approximation and Engel–Vosko generalized gradient approximation to treat the exchange correlation potential. The calculation shows that the compound is superconductor with strong hybridization near the Fermi energy level. Fermi surface is composed of two sheets. The calculated electronic specific heat capacities indicate, very close agreement with the experimental one. The bonding features of the compounds are analyzed using the electronic charge density in the (1 0 0) and (0–10) crystallographic planes. The dispersion of the optical constants was calculated and discussed. The thermoelectricmore » properties are also calculated using the BoltzTrap code.« less
Authors:
 [1] ;  [2] ;  [1]
  1. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
  2. (Malaysia)
Publication Date:
OSTI Identifier:
22420791
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 61; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; B CODES; BARIUM COMPOUNDS; CHARGE DENSITY; CHEMICAL BONDS; DENSITY OF STATES; DIELECTRIC MATERIALS; ELECTRONIC SPECIFIC HEAT; ELECTRONIC STRUCTURE; FERMI LEVEL; MONOCRYSTALS; OPTICAL PROPERTIES; PRASEODYMIUM COMPOUNDS; RUTHENIUM OXIDES; SUPERCONDUCTORS; TEMPERATURE DEPENDENCE; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; WAVE PROPAGATION