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We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
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)…
We have carried out optical-absorption and reflectance measurements at room temperature in single crystals of AWO4 tungstates (A = Ba, Ca, Cd, Cu, Pb, Sr, and Zn). From the experimental results their band-gap energy has been determined to…
Effect of Co, Ru and Cu substitution at B and B' sites on the magnetic and transport properties of LaSrCoRuO$_6$ have been investigated. All the doped compositions crystallize in the monoclinic structure in the space group $P2_1/n$…
Lead-free double perovskite materials (viz. Cs$_2$AgInCl$_6$) are being explored as stable and non-toxic alternatives of lead halide perovskites. In order to expand the optical response of Cs$_2$AgInCl$_6$ in visible region, we report here…
Magnetic properties of A2BB'O6 (A = rare or alkaline earth ions; B,B' = transition metal ions) double perovskites are of great interest due to their potential spintronic applications. Particularly fascinating is the zero field cooled…
Remarkably, doping isovalent $d^{10}$ and $d^0$ cations onto the $B$'' site in $A_2B$'$B$''O$_6$ double perovskites has the power to direct the magnetic interactions between magnetic $B$' cations. This is due to changes in orbital…
Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_{2}$FeCrO$_{6}$ have been reported. Initially, the ground state of the parent single…
We report angle-resolved photoemission spectroscopy (ARPES) results of A-site ordered perovskite CaCu$_3$Ti$_4$O$_{12}$. We have observed the clear band dispersions, which are shifted to the higher energy by 1.7 eV and show the band…
A-site deficient Ba$_{0.975}$La$_{0.017}$(ZrxTi$_{0.95-x}$)Sn$_{0.05}$O$_3$ (x = 0.05; 0.20) ceramics (BLaZ100xTS) were synthesized using the solid-state reaction. The microstructural study revealed a high density and low porosity in the…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
Single crystals of Cs2BiAgBr6 lead-free perovskite were grown by crystallization from supersaturated solution. According to characterization by XRD and EBSD methods the double perovskite single crystal are of the cubic Fm-3m symmetry with…
The synthesis and physical properties of the double perovskite (DP) compound Ba2CdReO6 with the 5d1 electronic configuration are reported. Three successive phases originating from a spin-orbit-entangled Jeff = 3/2 state, confirmed by the…
Charge density waves (CDW) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperature. We report an unusual example of a CDW in BaFe$_2$Al$_9$ below 100 K. In contrast to the…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
The effects of K and Co substitutions and quasi-hydrostatic applied pressure (P<9 GPa) in the local atomic structure of BaFe2As2, Ba(Fe{0.937}Co{0.063})2As2 and Ba{0.85}K{0.15}Fe2As2 superconductors were investigated by extended x-ray…
The Iridium-based oxides are the subject of great recent interest due to the non-conventional physics that may emerge from the strong spin-orbit coupling present in 5d ions. Here, we explore the coupling between Ir and Co in the…
In recent years, the availability of highly pure stable isotopes has made possible the investigation of the dependence of the physical properties of crystals, in particular semiconductors, on their isotopic composition. Following the…
Point defect tolerance in materials, which extends operational lifetime, is essential for societal sustainability, and the creation of a framework to design such properties is a grand challenge in the material sciences. Using three…
The structural, magnetic, magnetocaloric and Griffiths phase (GP) disorder of non-stoichiometric perovskite manganites La_(0.8-x) Sr_(0.2-y) Mn_(1+x+y) O_3 are reported here. Determination of valence states and structural phases evidenced…