Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Abstract

The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO 3 type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels e g and t 2g clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.

First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

“…e ratio B/G obtained was found to be greater than 1.75 implying that CH 3 NH 3 PbI 3 is a ductile material. ese results confirm the ductility property of the perovskite [14,[21][22][23].…”

First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs2XCrCl6 (X = K, Na)

“…2,3 The technology employed for the manufacturing of PSCs is simple, therefore, PSCs can be fabricated easily on a commercial-scale. [4][5][6] Initially, the photoelectric conversion efficiency of PSCs was reported to be only 3.8%, 7 however, in recent years it has been increased to 26.4%. 8 Thus, owing to their cheap cost and high efficiency, these materials have attracted great attention for technological applications.…”

Modeling of structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X = Rb, Tl) perovskites through density functional theory

“…It is always beneficial to know about the physical properties of a material for its possible applications in advance technology. Among these materials, perovskite structured compounds are famous for their extensive use in different fields of science and technology, as, they have enormous physical properties [1][2][3][4]. Perovskite term is used when introducing a broad group of materials having crystal structure as like mineral CaTiO 3.…”