Related papers: Understanding and controlling the work function of…
Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in…
A novel approach for finding new transparent conductors involves taking advantage of electronic correlations in metallic transition metal oxides, such as SrVO$_3$, to enhance the electronic effective mass and suppress the plasma frequency…
Transition-metal oxides with an ABO$_3$ perovskite structure exhibit strongly entangled structural and electronic degrees of freedom and thus, one expects to unveil exotic phases and properties by acting on the lattice through various…
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory…
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…
Renewable energy sources are of great interest to combat global warming, yet promising sources like photovoltaic (PV) cells are not efficient and cheap enough to act as an alternative to traditional energy sources. Perovskite has high…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
Perovskite oxides exhibit a plethora of exceptional electronic properties, providing the basis for novel concepts of oxide-electronic devices. The interest in these materials is even extended by the remarkable characteristics of their…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
Double perovskites extend the design space for new materials, and they often host phenomena that don't exist in their parent perovskite compounds. Here, we present a detailed first principles study of the correlated double perovskite…
Perovskite-based optoelectronic devices have shown great promise for solar conversion and other optoelectronic applications, but their long-term performance instability is regarded as a major obstacle to their widespread deployment.…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
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…
A comprehensive understand of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on…
We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined with several basis sets of varying size/quality. We show…