Determination of the Electronic Structure and Density of Electronic States of Orthorhombic Lacro3 Ceramic in the Framework of Density Functional Theory (DFT)

doi:10.30501/jamt.2632.70160

Determination of the Electronic Structure and Density of Electronic States of Orthorhombic Lacro3 Ceramic in the Framework of Density Functional Theory (DFT)

10.30501/jamt.2632.70160

Abstract

In this work, the structural and electronic properties of orthorhombic LaCrO3 were theoretically investigated. The calculations have been performed using a Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) with various Approximations (GGA96, LDA, LSDA) using Wien2k package. The lattice constant parameters used in this work are a=5.48A°, b=7.76 A°, c=5.15 A° for orthorhombic structure. The structural properties such as lattice constant, bulk modulus (B), compressibility (kv) and the magnetic moment on the Cr site (µB(Cr)) have been studied in different approximations mentioned above. The calculations have been performed in two cases, (I) considering spin-orbital coupling and (II) neglecting spin-orbital coupling. The obtained results show that using GGA96 with spin effects is in a better agreement with other theoretical approximations. Besides, density of electronic states has been studied in orthorhombic LaCrO3. The results show that, there is a strong covalent band between O-O, Cr-O and La-O.

Keywords

Lacro3 Ceramic

Full Potential-Linearized Augmented Plane Wave (FP-LAPW)

Bulk Modulus

Density of Electronic State

Density functional theory (DFT)