Related papers: Electronic Structure of Ordered Double Perovskite …
We have implemented a systematic LSDA and LSDA+U study of the double perovskites $A_{2}$FeReO$_{6}$ (A=Ba,Sr,Ca) and Sr$_{2}$$M$MoO$_{6}$ (M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic properties. The results…
The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2$WO6 in its P2_1ab ferroelectric ground state are determined using density functional…
A new superconductor (Na0.25K0.45)Ba3Bi4O12, having an A-site-ordered double perovskite structure, with a maximum Tc ~ 27 K has very recently been discovered through hydrothermal synthesis at 593 K. The structural, elastic, electronic, and…
Localized $5d^2$ electrons in a cubic crystal field possess multipoles such as electric quadrupoles and magnetic octupoles. We studied the cubic double perovskite Ba$_2$CaOsO$_6$ containing the Os$^{6+}$ ($5d^2$) ions, which exhibits a…
KCoO2 has been found in 1975 to exist in a unique structure with P4/nmm spacegroup with Co in a square pyramidal coordination with the Co atoms in the plane linked by O in a square arrangement reminiscent of the cuprates but its electronic…
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double perovskite oxides (DPOs), Ba2GaXO6 (X = V, Nb, Ta), with high…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…
Among multifunctional double perovskite oxides, La2NiMnO6 has recently drawn significant attention due to its importance both in terms of understanding of fundamental physics and potential for device applications. The relative alteration in…
The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method.…
The structures of the recently reported ordered perovskites SrLa(FeTi)O6 and BaLa(FeTi)O6 have been revisited using Rietveld analysis of the powder x-ray diffraction data. Our studies clearly show that earlier authors have incorrectly…
The structural and magnetic properties of the face-centered cubic double perovskite Ba2MnWO6 were investigated using neutron powder diffraction, DC-magnetometry, muon spin relaxation and inelastic neutron scattering. Ba2MnWO6 undergoes Type…
Halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them several crystallize in low symmetry lattice structures like trigonal, hexagonal, orthorhombic…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
The electronic, magnetic and optical properties of the double perovskite Sr$_2$CoIrO$_6$ (SCIO) under biaxial strain are explored in the framework of density functional theory (DFT) including a Hubbard $U$ term and spin-orbit coupling (SOC)…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
Ca2-xLaxFeMoO6 double perovskite with La concentration x = 0 to 0.6 was synthesized using solid state sintering route. The standard techniques of XRD, SEM and EDX were applied to characterize the material. Crystal structure of the samples…
Of all the oxides of osmium, Ba2NaOsO6 is the only one with a substantial ferromagnetic moment. A fresh theoretical study of bulk magnetic properties of the double perovskite is accomplished with an appropriate space group, and an atomic…
3$d$ based double perovskite materials have received much attention in recent years due to their exotic magnetic structure and magneto-electric coupling. In this work we have prepared and studied the nano-crystalline sample of…