Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Abstract

Summary The state‐of‐the‐art density functional theory is used to investigate various properties of rare‐ earth based inverse perovskites Gd3AlX (X = B, N). The materials show robust structural stability at high pressures without undergoing any phase transition. The ferromagnetic character is retained at high pressures with high value magnetic moments 7.09 μB and 7.38 μB at 0 GPa for Gd3AlB and Gd3AlN, respectively. In view of Poisson's and Pugh's ratio, the ductility and brittleness of Gd3AlX (X = B, N) has been analyzed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. Transport properties have been calculated at different pressures for both the alloys, which show excellent thermoelectric properties. Besides, this the variation on some significant thermodynamic properties is also studied. Our successful prediction of the stabilization of the metallic Gd3AlX (X = B, N) has proposed a route to synthesize novel rare‐earth–based inverse perovskites.

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

“…The drop in the κ L is primarily due to an increase in the lattice distortion induced by high entropy effect that induces phonon‐phonon scattering mechanism; led by Umklapp processes 72 . Our DFT calculated lattice thermal conductivity for the Na 3 OCl and Na 3 OBr materials is 3.74 W m −1 K −1 and 3.24 W m −1 K −1 which is two times smaller than the lattice thermal conductivity reported in reference 21,23 …”

“…72 Our DFT calculated lattice thermal conductivity for the Na 3 OCl and Na 3 OBr materials is 3.74 W m −1 K −1 and 3.24 W m −1 K −1 which is two times smaller than the lattice thermal conductivity reported in reference. 21,23 From the TE application perspective, efficiency of TE material is characterized by the dimensionless figure of merit:…”

“…8 Indeed, antiperovskites have acquired a lot of interest due to their numerous interesting properties such as giant negative thermal expansion, 9,10 superconductivity, 11,12 giant magnetoresistance, 13 magnetocaloric effects 14 and magnetostriction, 15 and other utilities. Recent examples of antiperovskites which have drawn interest during the past decade include Sr 3 SnO, 16 Li 3 OCl, 17 Na 3 OCl, 18,19 Na 3 OBr, 20,21 f-electron antiperovskites, 22 Gd 3 AlX(X = B, N), 23 and organicinorganic hybrid antiperovskites. 3,4,24,25 Recent studies have also pointed out that some inverse nitrides and oxides are potential contenders pertaining to topological crystalline insulators 26 and 3D massless Dirac electron systems.…”

Visible‐light‐driven photocatalytic efficiency of Co‐ and Gd‐doped LaNiO 3 and effect of doping on photochemical, electrochemical, and ferroelectric properties

“…ABO 3 type perovskite materials contain both rare earth and transition metal ions, which furnished excellent properties, that is, catalytic activity, thermal stability, electrical active structure, low band gap, and ferroelectric nature. [5][6][7] Moreover, variation in the sizes of A and B cation offers opportunity to modify the ABO 3 type materials by doping. The ABO 3 type perovskite materials exhibit excellent electrocatalytic, ionic and electronic conductivity, optical, mechanical, and magnetic properties.…”

“…The ABO 3 type perovskite materials exhibit excellent electrocatalytic, ionic and electronic conductivity, optical, mechanical, and magnetic properties. [6][7][8][9] The LaNiO 3 type of perovskite (ceramics structured) possesses amazing applications in transducers, sensors, capacitors, random access memories, wireless communications, tunable microwave devices, and piezoelectric devices. LaNiO 3 exhibits psuedocubic structure with small extent of rhombohedral distortion.…”