Related papers: Bond versus charge disproportionation in the bismu…
In this article, we perform the symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden-Popper perovskites (Ca3Mn2O7-like), being the typical representatives of…
We investigate a model where superconducting electrons are coupled to a frequency dependent charge-density wave (CDW) order parameter Delta(w). Our approach can reconcile the simultaneous existence of low energy Bogoljubov quasiparticles…
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catalysis and doping. The magnitude of this band gap is rather…
The doped perovskite BaBiO$_3$ exhibits a maximum superconducting transition temperature ($T_c$) of 34 K and was the first high-$T_c$ oxide to be discovered, yet pivotal questions regarding the nature of both the metallic and…
Ion transport in porous media is present in a wealth of technologies, e.g., energy storage devices such as batteries and supercapacitors, and environmental technologies such as electrochemical carbon capture and capacitive deionization.…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…
Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…
We investigate the ground-state phase diagram of the one-dimensional half-filled Hubbard model with an alternating potential--a model for the charge-transfer organic materials and the ferroelectric perovskites. We numerically determine the…
Although the BCS theory of superconductivity is a well established theory, we have shown that the phenomenology predicted by this model is much richer than previously believed. By releasing the constraint that the attraction band is…
Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…
The recent discovery of a stress-induced structural phase transition in the single-component perovskite BiFeO3 has revived interest in this lead-free ferroelectric. The coexistence of different phases may lead to large piezoelectric…
Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund's coupling. Despite increasing awareness of this regime dubbed Hund's metal, effect of nonlocal interaction is still elusive. Here we…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
We theoretically study the superconducting properties of multi-band two-dimensional transition metal oxide superconductors by analyzing not only the role played by conventional singlet pairings, but also by the triplet order parameters,…