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Lead halide perovskites possess high photoluminescence (PL) efficiency and strong electron-phonon interactions, and therefore the optical cooling using up-conversion PL has been expected. We investigate anti-Stokes PL from green-luminescent…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Kagome metals AV$_3$Sb$_5$~(A = K, Rb, Cs) are recently discovered platforms featuring an unusual charge-density-wave (CDW) order and superconductivity. The electronic band structure of a kagome lattice can host both flat bands as well as…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$p\sigma$ and $p\pi$ orbitals using the polarization dependence of x-ray…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
Halide exchange in lead-based halide perovskites has been studied extensively. While mixed Cl-Br or Br-I alloy compositions can be formed with no miscibility gaps, this is precluded for mixed Cl-I compositions, due to the large difference…
The electronic and magnetic properties of monoclinic double perovskite Sr$_2$CeIrO$_6$ were examined based on both experiments and first-principles density functional theory calculations. From the calculations we conclude that…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…
Due to the large spin-orbital coupling in the layered 5d-transition metal chalcogenides compound, the occurrence of superconductivity in Ir2-xPdxTe2 offers a good chance to search for possible topological superconducting states in this…
Perovskite photovoltaic ABX$_3$ systems are being studied due to their high energy-conversion efficiencies with current emphasis placed on pure inorganic systems. In this work, synchrotron single-crystal diffraction measurements combined…
Recently, robustness of superconductivity (transition temperature, Tc) under high pressures has been observed in high-entropy alloy (HEA), bcc-type Ti-Zr-Hf-Nb-Ta, and HEA-type compounds (Ag,In,Sn,Pb,Bi)Te with a NaCl-type structure. Since…
In this work, the electrical properties of monolayer InSb in the presence of biaxial strain using density functional theory are investigated. Here, we first explore the band structure of InSb with and without spin-orbit coupling (SOC)…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high-intensity illumination.…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
We have carried out bulk-sensitive hard x-ray photoelectron spectroscopy (HAXPES) measurements on in-situ cleaved and ex-situ polished SmB6 single crystals. Using the multiplet-structure in the Sm 3d core level spectra, we determined…