Related papers: Inter-defect interactions, oxygen-vacancy distribu…
The competition between corner, edge and face-sharing octahedral networks is a cause of phase inhomogeneity in metal halide perovskite thin-films. Here we probe the charged iodine vacancy distribution and transport at the junction between…
Superconducting quantum circuits are promising platforms for scalable quantum computing, where qubit coherence is critically determined by microscopic defects in the oxide tunneling barrier of Josephson junctions. Amorphous Al$_2$O$_3$ is…
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential application in different energy and information…
Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic inter-diffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces.…
We propose a microscopic description of the bond-disproportionated insulating state in the bismuth perovskites $X$BiO$_3$ ($X$=Ba, Sr) that recognizes the bismuth-oxygen hybridization as a dominant energy scale. It is demonstrated using…
Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
We explore mechanisms of orbital order decay in doped Mott insulators $R_{1-x}$(Sr,Ca)$_x$VO$_3$ ($R=\,$Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random, charged…
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…
Optimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in solar energy harvesting applications.…
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
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…
In this paper we report studies on the correlation between the presence and distribution of cation vacancies in doped manganites (La,M)MnO3+delta (where M = Na, Ca) and their magnetic properties. Results indicate that cation vacancies are…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
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,…
The consideration of oxygen vacancies influence on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. The theory applicability for relaxors is based on the existence…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides…