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We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…
The first examples of single crystal epitaxial thin films of a high entropy perovskite oxide are synthesized. Pulsed laser deposition is used to grow the configurationally disordered ABO3 perovskite, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3,…
Ruthenium-based perovskite systems are attractive because their Structural, electronic and magnetic properties can be systematically engineered. SrRuO$_3$/SrTiO$_3$ superlattice, with its period consisting of one unit cell each, is very…
The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory, under the thermodynamic conditions of the Earth's lower…
The perovskite rare-earth titanates are model Mott insulators with magnetic ground states that are very sensitive to structural distortions. These distortions couple strongly to the orbital degrees of freedom and, in principle, it should be…
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a…
Lead-free antiferroelectric perovskite $\rm AgNbO_3$ is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progress has been made in optimizing the material performance,…
Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applying an electric field of [111] orientation to tetragonal PZT…
We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 \AA thick with polarization normal to the surface. Under short-circuit…
Structure, optical and electronic properties of predicted stables Perovskites ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is also used to investigate electrical and optical properties. The density of states…
The magnetic properties of perovskite CaVO3 single crystals have been studied by means of magnetoresistance r(T, H) and magnetization M(H) measurements in fields to 18T. At 2 K, the magnetoresistance is positive and a maximum value of…
BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic…
Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…
A helical spin texture is of great current interest for a host of novel spin-dependent transport phenomena. We report a rich variety of nontrivial, helimagnetic phases in the simple cubic perovskite SrFeO3 under magnetic fields up to 42 T.…
Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…