Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

Abstract

Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO3 (X= Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The modified Becke Johnson (mBJ) approximation has been utilized for exchange-correlation potential and implemented in the WIEN2k code. The negative values of formation energy and the positive frequencies of the phonon modes show the stability of studied perovskite oxides. The mechanical stability is confirmed through the elastic parameters such as shear modulus (G), Bulk modulus (B), Poisson ratio (ν) and Cauchy pressure. The semiconductor nature with an indirect bandgap is observed for both compounds in both spin channels. The computed electron density contour plot describes the bonding nature of both compounds. The magnetic moments are calculated, which show the major involvement of Fe and Cr atoms in the overall magnetism of studied compounds. The optical response is also evaluated, showing the maximum absorption in the ultraviolet region. The overall analysis of the calculated properties shows that the studied oxide perovskites are suitable for spintronic and optoelectronic applications.

A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN2(A = Li, Na) for green technology

“…1 This property makes them essential components in various energy conversion and harvesting applications, ranging from powering spacecra to improving the efficiency of industrial processes. 2,3 The literature suggests different classes of materials that exhibit excellent thermoelectric and optical characteristics, such as perovskites, [4][5][6][7][8] Zintl compounds, [9][10][11][12] Heusler alloys, [13][14][15][16] chalcogenides 17,18 and many more. In past years, there has been a developing interest in chalcopyrite-type semiconductors owing to their expanding technological use.…”

A computational insight into Rb2ASbX6 (A=Tl, Cu & X=I, Cl) double perovskites for energy storage and optoelectronic applications

“…Perovskite materials have a general formulation of ABX 3 with 'A' and 'B' representing cations, and 'X' is an anion [8]. Double perovskites are essential for this distinct perovskite family with various compositions and physical properties [9][10][11][12][13]. The general formula for double perovskites is A B X , ¢B where A could be occupied with alkaline earth metals, lanthanide alkali metals series atoms, B atom could be d-block atoms or lanthanide series of atoms, and X is generally occupied with halides that have very significant technological applications [14][15][16].…”

A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

“…The increasing exigencies for clean energy demand the discovery of new materials feasible for thermoelectric devices. Recently, a variety of thermoelectric materials such as perovskites [37][38][39][40], Zintl phases [41][42][43], clathrates [44], chalcogenides [45] and many more have been investigated. Heusler alloys also possess the ability to convert discarded energy into valuable electricity.…”