First principles treatment of structural, optical, and thermoelectric properties of Li{sub 7}MnN{sub 4} as electrode for a Li secondary battery

Journal Article · Thu Jan 15 00:00:00 EST 2015 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2014.10.021· OSTI ID:22420769

Khan, Wilayat ^[1]; Reshak, A. H. ^[1]

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1. New Technologies-Research Center, University of West Bohemia, Univerzitní 8, 306 14 Plzeň (Czech Republic)

The electronic structure, electronic charge density and linear optical properties of the metallic Li{sub 7}MnN{sub 4} compound, having cubic symmetry, are calculated using the full potential linearized augmented plane wave (FP-LAPW) method. The calculated band structure and density of states using the local density, generalized gradient and Engel–Vosko approximations, depict the metallic nature of the cubic Li{sub 7}MnN{sub 4} compound. The bands crossing the Fermi level in the calculated band structure are mainly from the Mn-d states with small support of N-p states. In addition, the Mn-d states at the Fermi level enhance the density of states, which is very useful for the electronic transport properties. The valence electronic charge density depicts strong covalent bond between Mn and two N atoms and polar covalent bond between Mn and Li atoms. The frequency dependent linear optical properties like real and imaginary part of the dielectric function, optical conductivity, reflectivity and energy loss function are calculated on the basis of the computed band structure. Both intra-band and inter-band transitions contribute to the calculated optical parameters. Using the BoltzTraP code, the thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient, power coefficient and heat capacity of the Li{sub 7}MnN{sub 4} are also calculated as a function of temperature and studied.

• OSTI ID: 22420769
• Journal Information: Materials Research Bulletin, Vol. 61; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHARGE DENSITY
COVALENCE
D STATES
DENSITY OF STATES
DIELECTRIC MATERIALS
ELECTRIC BATTERIES
ELECTRONIC STRUCTURE
ENERGY LOSSES
FERMI LEVEL
FREQUENCY DEPENDENCE
LITHIUM COMPOUNDS
MANGANESE NITRIDES
P STATES
REFLECTIVITY
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
THERMOELECTRIC PROPERTIES
WAVE PROPAGATION