Abstract
Vol 3 Issue 2
Investigation of Structural, Thermal and Electronic Properties of Zincblende Indium using Local Density Approximation with Semi-core Pseudopotential
Pages: 12-23
Doi: 10.54738/MI.2023.3201
Doi URL: http://doi.org/10.54738/MI.2023.3201
Density functional Semi-core offer accurate calculations of the structural, thermal and electronic properties of InN within the context of local density approximation (LDA). Different structural parameters (the total energy per formula unit, equilibrium lattice constants, bulk modulus, bond length) and parameters defining the chemical reactivity of InN (Kohn Sham hardness and ) are calculated and compared with experimental data. Our calculated values of heat capacity at constant pressure (), entropy (S) and (H) at 298k and 1 pressure are 39.6 J/mole. K 52 J/(mole.), and -96.6 /m, which agree well with experimental values of 38.65 J/(mole.K), 43.5 J/(mole.K) and 109.7 /m, respectively. The electronic band structure calculations reveal the band gap of cubic InN to be 0.63 eV and the composition of band structure is well explained via the density of states. We observe s-d hybridization splits the Nitrogen 2-s band into two parts, one above and other below the In d-band with a large dispersion away from zone, further splitting d-band into an inert doublet. Overall pattern and distribution of DOS is in good agreement with existing literature. Assuming the parabolic nature of valence and conduction bands, the effective mass theory has been implemented to calculate the effective masses of conduction electrons, holes and parameters. These parameters dictate the scope of InN as a potential candidate in applications.
Keywords: Structural properties,Thermal properties,Effective mass theory,Spin polarization
Materials Innovations (MI) is an interdisciplinary journal devoted to significant experimental and theoretical findings on the synthesis, structure, charachterization, processing and applications of materials. Materials Innovations is dedicated to publishing peer reviewed novel, cutting edge reports of broad interest to the materials science community.