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We have studied the magnetic properties of Ba_2FeNbO_6 and Ba_2MnNbO_6. it is seen that Ba_2FeNbO_6 is an antiferromagnet with a weak ferromagnetic behaviour at 5K while Ba_2MnNbO_6 shows two magnetic transitions one at 45 K and the other…
The first-principle study on double perovskite compound Ba$_2$PrVO$_6$ has been presented in this paper. By analysing band structures and integrated density of states, it is found that Ba$_2$PrVO$_6$ is ferromagnetic metallic within LSDA…
Double-perovskite oxides that contain both 3d and 5d transition metal elements have attracted growing interest as they provide a model system to study the interplay of strong electron interaction and large spin-orbit coupling (SOC). Here,…
We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…
Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…
CsSnI3 perovskite is a promising thin-film semiconductor with high intrinsic conductivity for various device applications (thermoelectric, photovoltaics, etc.). Stoichiometric CsSnI3 owns high-density of defects and structural imperfections…
The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter $\kappa$, which is associated to the degree of localization of…
The non-stoichiometric double perovskite oxide La2Ni1.19Os0.81O6 was synthesized by solid state reaction and its crystal and magnetic structures were investigated by powder x-ray and neutron diffraction. La2Ni1.19Os0.81O6 crystallizes in…
Electronic structure, electrical transport, dc and ac magnetization properties of the hole substituted (Sr2+) partially B-site disordered double perovskite Pr2-xSrxCoMnO6 system have been investigated. Electronic structure was probed by…
Spin crossover plays a central role in the structural instability, net magnetic moment modification, metallization, and even in superconductivity in corresponding materials. Most reports on the pressure-induced spin crossover with a large…
The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…
In this paper, we reported the effect of Cu doping on the structural and dielectric properties of Ba$_2$Y$_{1-x}$Cu$_x$TaO$_{6-y}$ (0.00 $\leq$ x $\leq$ 0.50) ceramics at room temperature. The Copper for Yttrium substitution reduces the…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
We have investigated the electronic structure of A-site ordered CaCu$_3$Ti$_4$O$_{12}$ as a function of temperature by using angle-integrated and -resolved photoemission spectroscopies. Intrinsic changes of the electronic structure have…
New generation Indium based lead-free Cs2InAgCl6 is a promising halide material in photovoltaic applications due to its good air stability and non-toxic behavior. But its wide band gap (>3 eV) is not suitable for solar spectrum and hence…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…