Related papers: Crystal Structure Prediction and Phase Stability i…

Silver chalcohalide antiperovskites (CAP), Ag$_{3}$XY (X = S, Se; Y = Br, I), are a family of highly anharmonic inorganic compounds with great potential for energy applications. However, a substantial and unresolved discrepancy exists…

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…

In this study, we succeeded in synthesizing new antiperovskite phosphides $M$Pd$_3$P ($M$ = Ca, Sr, Ba) and discovered the appearance of a superconducting phase (0.17 $\leq$ $x$ $\leq$ 0.55) in a solid solution (Ca$_{1-x}$Sr$_x$)Pd$_3$P.…

Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…

Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…

Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…

We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…

The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…

Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…

The recent reaching of 20% of conversion efficiency by solar cells based on metal hybrid perovskites (MHP), e.g., the methylammonium (MA) lead iodide, CH3NH3PbI3 (MAPbI3), has excited the scientific community devoted to the photovoltaics…

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…

Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…

Enriching the material variation often contributes to the progress of materials science. We have discovered for the first time antiperovskite arsenide SrPd$_{3}$As and revealed a hidden structural and superconducting phase in…

Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…

Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…

We report the single-crystal X-ray analysis and magnetic properties of a new double-layered perovskite antiferromagnet, Cs$_3$Cu$_2$Cl$_4$Br$_3$. This structure is composed of Cu$_2$Cl$_4$Br$_3$ double layers with elongated CuCl$_4$Br$_2$…

Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…

The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…

Chalcogenide perovskites (CPs) have emerged as promising materials for optoelectronic applications due to their stability, non-toxicity, small bandgaps, high absorption coefficients, and defect tolerance. Although transition metal-based…

Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this…