Related papers: Dynamic control of octahedral rotation in perovski…
Organometallic lead halide perovskites are highly efficient materials for solar cells and other optoelectronic applications due to their high quantum efficiency and exceptional semiconducting properties. A peculiarity of these perovskites…
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…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
Lead halide perovskites (LHPs) have emerged as an excellent class of semiconductors for next-generation solar cells and optoelectronic devices. Tailoring physical properties by fine-tuning the lattice structures has been explored in these…
A major impediment towards realizing technologies based on the emerging principles of antiferromagnetic spintronics is the shortage of suitable materials. In this paper, we propose a design of polar|nonpolar heterostructures of perovskite…
Point defect tolerance in materials, which extends operational lifetime, is essential for societal sustainability, and the creation of a framework to design such properties is a grand challenge in the material sciences. Using three…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
We use general symmetry-based arguments to construct an effective model suitable for studying optical properties of lead-halide perovskites. To build the model, we identify an atomic-level interaction between electromagnetic fields and the…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [Ferroelectrics {\bf 76}, 303 (1987)]. Energy…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
We analyze the role of local geometry in the spin and orbital interaction in transition metal compounds with orbital degeneracy. We stress that the tendency observed for the most studied case (transition metals in O$_6$ octahedra with one…
The alkaline-earth orthovanadate Sr$_3$V$_2$O$_8$ with the palmierite structure is reported to host a dielectric anomaly as well as a structural phase transition above the room temperature. With V$^{5+}$ ions and tetrahedral oxygen…
The origin of successive phase transitions observed in the layered perovskite $\alpha$-Sr$_2$CrO$_4$ is studied by the density-functional-theory-based electronic structure calculation and mean-field analysis of the proposed low-energy…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
The conditions under which ferromagnetism may occur in transition metal oxides with partially filled $t_{2g}$ shells such as vanadium-based perovskites are studied using a combination of density functional and single-site dynamical mean…
Transition metal oxides whose lattice structure has edge-sharing network of octahedra constitute a diverse group of intriguing materials besides compounds with corner-sharing octahedra such as perovskites. We present a theoretical…
Simultaneous control of structural and physical properties via applied electrical current poses a key, new research topic and technological significance. Studying the spin-orbit-coupled antiferromagnet Ca2RuO4, with 3% Mn doping to weaken…