相关论文: Crystal structural evolution of Ru$_3$Sn$_7$ under…

Halide perovskite has attracted intense research interest owing to its multifaceted and versatile applications in optoelectronics. This intrigue is further fueled by their propensity to undergo intricate structural modifications under…

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…

Recently, superconductivity at high temperatures has been observed in bulk La$_3$Ni$_2$O$_{7-{\delta}}$ under high pressure. However, the attainment of high-purity La$_3$Ni$_2$O$_{7-{\delta}}$ single crystals, exhibiting controlled and…

We report the first high pressure measurement of the Fe K-edge in hematite (Fe$_2$O$_3$) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe$_2$O$_3$…

We conduct a comprehensive \textit{ab initio} investigation of electron-electron interactions within the pyrochlore structures of R$_2$Ru$_2$O$_7$, R$_2$Ir$_2$O$_7$, Ca$_2$Ru$_2$O$_7$, and Cd$_2$Ru$_2$O$_7$, where R denotes a rare-earth…

Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…

The bilayered rhodium oxide Sr3Rh2O7 was synthesized by high-pressure and high-temperature heating techniques. The single-phase polycrystalline sample of Sr3Rh2O7 was characterized by measurements of magnetic susceptibility, electrical…

The structure of dielectric perovskite BaZrO$_3$, long known to be cubic at room temperature without any structural phase transition with variation of temperature, has been recently disputed to have different ground state structures with…

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…

Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives RuIn_{3-x}A_{x} (A = Sn, Zn). Higher values of the…

The superconducting pyrochlore oxide Cd2Re2O7 (Tc = 1 K), which is now considered as a candidate of the spin-orbit-coupled metal, shows an inversion-symmetry-breaking structural transition at Ts1 = 200 K. Ts1 decreases with increasing…

We report on the pressure evolution of the electronic and crystal structures of the noncentrosymmetric antiferromagnet EuCoGe3. Using a diamond anvil cell, we performed high pressure fluorescence detected near-edge x-ray absorption…

We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N…

Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…

Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…

After theoretical determination of the internal structural coordinates in Li$_2$Pd$_3$B, we calculate and analyze its electronic structure and obtain the frequencies of the two $A_g$ phonons (40.6 meV for nearly pure Li mode, 13.0 meV for…

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…

We perform Raman spectroscopy studies on $\alpha$-RuCl$_3$ at room temperature to explore its phase transitions of magnetism and chemical bonding under pressures. The Raman measurements resolve two critical pressures, about $p_1=1.1$~GPa…

We theoretically study ambient pressure superconductivity in thin films of La$_3$Ni$_2$O$_7$. We construct model Hamiltonians adopting the crystal structure theoretically determined by fixing the in-plane lattice constant to those…