相关论文: Prediction of a Stable Post-Post-Perovskite Struct…

A new perovskite KOsO3 has been stabilized under high-pressure and high temperature conditions. It is cubic at 500 K (Pm-3m) and undergoes subsequent phase transitions to tetragonal at 320 K (P4/mmm) and rhombohedral (R-3m) at 230 K as…

We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…

The bilayer perovskite La$_3$Ni$_2$O$_7$ has recently been found to enter a superconducting state under hydrostatic pressure at temperatures as high as 80 K. The onset of superconductivity is observed concurrent with a structural transition…

Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…

First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…

Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…

The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…

The ability to control the structure of a crystalline solid on ultrafast timescales bears enormous potential for information storage and manipulation or generating new functional states of matter [1]. In many materials where the ultrafast…

Despite the simplicity of the original perovskite crystal structure, this family of compounds shows an enormous variety of structural modifications and variants. In the following, we will describe several examples of perovskites, their…

The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…

Vortex-lattice structures of antiferromagnetic spinor Bose-Einstein condensates with hyperfine spin F=1 are investigated theoretically based on the Ginzburg-Pitaevskii equations near $T_{c}$. The Abrikosov lattice with clear core regions…

The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…

A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et…

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:…

Perovskites like LaAlO3, (or SrTiO3) undergo displacive structural phase transitions from a cubic crystal to a trigonal (or tertagonal) structure. For many years, the critical exponents in both these types of transitions have been fitted to…

In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…

High-temperature phase behavior in the system LixNa1-xNbO3 has been studied by using high-resolution powder neutron diffraction. Each of the three compositions studied in the Na-rich part of the phase diagram (x = 0.03, 0.08 and 0.12) shows…

Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…

Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…

Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…