相关论文: Pressure induced metallization of Cu3N
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
The perovskite antiferromagnetic ($T_{\rm N}$ $\sim$ 220 K) insulator EuNiO$_3$ undergoes at ambient pressure a metal-to-insulator transition at $T_{\rm MI}$ = 460 K which is associated with a simultaneous orthorhombic-to-monoclinic…
We present a study of the effect of very high pressure on the orthorhombic perovskite GdMnO3 by Raman spectroscopy and synchrotron x-ray diffraction up to 53.2 GPa. The experimental results yield a structural and insulator-to-metal phase…
BaBiO$_3$ is a mixed-valence perovskite which escapes the metallic state through a Bi valence (and Bi-O bond) disproportionation or CDW distortion, resulting in a semiconductor with a gap of 0.8 eV at zero pressure. The evolution of…
In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO$_3$. The calculations were performed by the full potential augmented plane wave method, implemented in…
The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…
Vanadium sesquioxide, V2O3, is a prototypical metal-to-insulator system where, in temperature-dependent studies, the transition always coincides with a corundum-to-monoclinic structural transition. As a function of pressure, V2O3 follows…
A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are…
Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
BaFe2Se3 is a potential superconductor material exhibiting transition at 11 K and ambient pressure. Here we extended the structural and performed electrical resistivity measurements on this compound up to 51 GPa and 20 GPa, respectively, in…
By means of in situ synchrotron X-ray diffraction and Raman spectroscopy under hydrostatic pressure, we investigate the structural stability of the quadruple perovskite LaMn7O12. At 34 GPa, the data unveil a first-order structural phase…
An organic-inorganic halide perovskite of CH3NH3SnI3 with significantly improved structural stability is obtained via pressure-induced amorphization and recrystallization. In situ high-pressure resistance measurements reveal an increased…
Energy band structure of the discovered ternary perovskite-like compound ZnCNi3 reported by Park et al (2004) as a non-superconducting paramagnetic metal was investigated using the FLMTO-GGA method. The electronic bands, density of states,…
Non-magnetic FeNb$_3$Se$_{10}$ has been demonstrated to be an insulator at ambient pressure through both theoretical calculations and experimental measurements and it does not host topological surface states. Here we show that on the…
The charge transfer antiferromagnetic (T$_{N}$ =220 K) insulator EuNiO$_{3}$ undergoes, at ambient pressure, a temperature-induced metal insulator MI transition at T$_{MI}$=463 K. We have investigated the effect of pressure (up to p~20 GPa)…
A polymorph of RuI$_3$ synthesized under high pressure was found to have a two-layered honeycomb structure. The resistivity of RuI$_3$ exhibits a semimetallic behavior, in contrast to insulating properties in $\alpha$-RuCl$_3$. In addition,…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
We have presented the structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure by using first principles method. The application of hydrostatic pressure causes charge transfer from Sr(5s) orbital to Sn(5p) and…