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Inorganic metal halide perovskites are promising materials for next-generation technologies due to a plethora of unique physical properties, many of which cannot be observed in the oxide perovskites. On the other hand, the search for…

Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…

Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically…

A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a…

The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…

Over the last few years of the heyday of hybrid halide perovskites, so many metal cations additives have been tested to improve their optoelectronic properties that it is already difficult to find an element that has not yet been tried. In…

We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, assuming cubic structures. Predictions…

We compare higher moments of baryon numbers measured at the RHIC heavy ion collision experiments with those by the lattice QCD calculations. We employ the canonical approach, in which we can access the real chemical potential regions…

We consider site percolation on a correlated bi-colored simple cubic lattice. The correlated medium is constructed from a strongly alternating bi-colored simple cubic lattice due to anti-site disordering. The percolation threshold is…

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…

In the last few years, numerical simulations of QCD on the lattice have reached a new level of accuracy. A wide range of thermodynamic quantities is now available in the continuum limit and for physical quark masses. This allows a…

Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…

Recently we proposed that defect tolerance in the hybrid perovskites is due to their characteristic low-frequency lattice phonon modes that decrease the non-adiabatic coupling and weaken the overlap between the free carrier and defect…

In this work a new empirical tolerance factor for compounds with pyrochlore structure is proposed. This suggested tolerance factor is based on experimental structural data and on the tolerance factors currently proposed. However, since it…

Lead halide perovskites have been extensively studied as a class of materials with unique optoelectronic properties. A fundamental aspect that governs optical and electronic behaviors within these materials is the intricate coupling between…

We review recent results in lattice QCD from numerical simulations that allow for a much more realistic QCD vacuum than has been possible before. Comparison with experiment for a variety of hadronic quantities gives agreement to within…

We have determined the lattice dynamics of MgSiO$_3$ perovskite (bridgmanite) by a combination of single-crystal inelastic x-ray scattering and ab initio calculations. We observe a remarkable agreement between experiment and theory, and…

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…

The freeze-out curve, which describes a vast amount of precise experimental data in heavy ion collisions, provides a relation between the colliding energy and the thermodynamical parameters of the fireball. The variance, skew and kurtosis…

The concentration of radiation-induced point defects in general materials under irradiation is commonly described by the point defect kinetics equations based on rate theory. However, the parametric uncertainty in describing the rate…