First Principle Study of Cubic SrMO<sub>3</sub> Perovskites (M = Ti, Zr, Mo, Rh, Ru)

Abstract

Lattice parameter and corresponding total free energy have been computed for cubic SrMO 3 perovskites (M = Ti, Zr, Mo, Rh, Ru) using the first principle approach within Density functional theory. The results have been calculated using local density approximation (LDA) method. It is found that the calculated lattice parameter for all transition metal oxides are in good agreement with the available experimental data. The total free energy corresponding to this lattice constant has been calculated along with different components of the total free energy. All these calculations have been carried out using ABINIT computer code.

<i>Ab-Initio</i> Structural Study of SrMoO<sub>3</sub> Perovskite

“…The value of lattice parameter within LDA is 3.9897 Å and within GGA is 4.0423 Å. Both the values calculated are in good agreement with the experimental value 3.98 Å [6]. Bulk modulus for SrMoO 3 perovskite can be obtained by binding energy per atom versus atomic volume curves.…”

“…Pseudo gap formation [3], metal-insulator transitions [4,5] and high-voltage applications are the other significant properties which draw a considerable attention to 4d TMO. Some related data were reported by daga et al [6].…”

Electronics, Vacancies, Optical Properties, and Band Engineering of Red Photocatalyst SrNbO3: A Computational Investigation

“…In the literature, the electronics of perfect SrNbO 3 has been extensively studied, , and we present the spin-polarized band structures and DOS in Figure , which was calculated based on the SrNbO 3 unit cell. States with spin up and spin down are shown as black solid and green dotted lines, respectively.…”

Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

“…In 2009, Baudali et al [ 10 ] computed the structural, optical, electronic and thermal properties of SrTiO 3 pervoskite cubic structure by using the full potential linearized augmented plane wave (FP-LAPW) method integrated in Wien2k code [ 11 ]. In 2011, Daga et al [ 12 ] used the first principle study to calculate the lattice constant of the cubic SrMO 3 (M = Ti, Zr, Mo, Rh, Ru). They found the lattice constants of SrRhO 3 and SrZrO 3 to be 3.932 Å and 4.076 Å, respectively.…”