Related papers: Origin of band gaps in 3d perovskite oxides
Density Functional Theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the evolution of local motifs within the tetragonal phase of FAPbI3 under thermal excitation. Our results reveal a…
The Jahn-Teller (JT) distortion that can remove electronic degeneracies in partially occupied states and results in systematic atomic displacements is a common underlying feature to many of the intriguing phenomena observed in 3d…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
The GdFeO$_3$-type perovskite antiferromagnet NaOsO$_3$, calculated here to be altermagnetic for all three typical collinear antiferromagnetic orders, was suggested early on to be a Slater-type insulator, due in large part to its continuous…
We determine the impact of anharmonic thermal vibrations on the fundamental band gap of CsPbBr$_3$, a prototypical model system for the broader class of halide perovskite semiconductors. Through first-principles molecular dynamics and…
Motivated by the current interest in the understanding of the Mott insulators away from half filling, observed in many perovskite oxides, we study the Mott metal-insulator transition (MIT) in the doped Hubbard-Holstein model using the…
Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
ASnO3 (A=Ba, Sr) are unique perovskite oxides in that they have superior electron conductivity despite their wide optical band gaps. Using first-principles band structure calculations, we show that the small electron effective masses, thus,…
A previously unreported Pb-based perovskite PbMoO$_3$ is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the $Pm\bar{3}m$ cubic structure at room temperature, making it distinct from typical Pb-based…
Transition metal oxides, which have a perovskite structure, have received much attention in recent decades. This is because of the very suitable properties that can be used in various industries. One of the fields where the properties of…
The perovskite BaSnO$_3$ provides a promising platform for the realization of an earth abundant $n$-type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn $5s$ states, and by a flatter valence…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
The Mott transition in a multi-orbital Hubbard model involving subbands of different widths is studied within the dynamical mean field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low…
The effects of Co addition on the chemical and electronic structure of PbTiO$_3$ were explored both by theory and through experiment. Cobalt was incorporated to PbTiO$_3$ during sol gel process. The XRD data of the compounds confirmed the…
Newly synthesized perovskite NaOsO3 shows Curie-Weiss metallic nature at high temperature and suddenly goes into an antiferromagnetically insulating state at 410 K on cooling. Electronic specific heat at the low temperature limit is absent,…
We use computational and experimental methods to study d0 ferromagnetism at a charge- imbalanced interface between two perovskites. In SrTiO3/KTaO3 superlattice calculations, the charge imbalance introduces holes in the SrTiO3 layer,…
Metallic interfaces between insulating perovskites are often observed in heterostructures combining polar and nonpolar materials. In these systems, the polar discontinuity across the interface may drive an electronic reconstruction inducing…
Understanding the physics of strongly correlated electronic systems has been a central issue in condensed matter physics for decades. In transition metal oxides, strong correlations characteristic of narrow $d$ bands is at the origin of…
We report on the transport characterization in dark and under light irradiation of three different interfaces: LaAlO3/SrTiO3, LaGaO3/SrTiO3, and the novel NdGaO3/SrTiO3 heterostructure. All of them share a perovskite structure, an…