Related papers: Origin of band gaps in 3d perovskite oxides
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…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Young's modulus, Pugh's…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
We study optical excitations across the Mott gap in the multi-orbital Mott-Hubbard insulators RVO3. The multi-peak structure observed in the optical conductivity can be described consistently in terms of the different 3d^3 multiplets or…
The two-dimensional electron system formed at the interface between the insulating oxides LaAlO3 and SrTiO3 exhibits ferromagnetism, superconductivity, and a wide range of unique magnetotransport properties. A key challenge is to find a…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO$_3$, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
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…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
A simple two-band model is suggested explaining recently reported unusual features for hopping magnetoresistance and the metal-insulator transition in 2D structures. The model implies that the conductivity is dominated by the upper Hubbard…
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated.…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
Roles of Coulomb interaction, orbital degeneracy and Jahn-Teller coupling in double-exchange models are examined for Mn perovskite oxides. We study the undoped Mott insulator as well as metal-insulator transitions by hole doping, and…
Perovskite oxides exhibit a plethora of exceptional electronic properties, providing the basis for novel concepts of oxide-electronic devices. The interest in these materials is even extended by the remarkable characteristics of their…
Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm…
We argue that, at low temperatures and well into the ferromagnetic phase, the physics of the manganase perovskites may be characterized by a correlated metallic state near a metal insulator transition where the orbital degrees of freedom…