Related papers: Experimental and theoretical study of SbPO4 under …
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase…
Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The…
We study Sr$_2$(Ba$_2$)VO$_4$ under high pressure by means of the local density approximation + dynamical mean field theory method. While Sr$_2$VO$_4$ is a 1/6-filling three-band system at ambient pressure with a small level splitting…
This paper presents theoretical and experimental studies on the superconductivity of Pb${_{0.64}}$Bi$_{0.36}$ alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure…
The effects of pressure on the superconducting properties of a Bi-based layered superconductor La2O2Bi3Ag0.6Sn0.4S6, which possesses a four-layer-type conducting layer, have been studied through the electrical resistance and magnetic…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…
We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
The crux of understanding the superconducting mechanism in pressurized Ruddlesden-Popper nickelates hinges on elucidating their structural phases. Under ambient conditions, the trilayer nickelate La4Ni3O10 stabilizes in a twinned monoclinic…
The stereochemistry of 6s2 (E) lone pair of divalent Pb and trivalent Bi (PbII and BiIII designated by M*) in structurally related PbO, PbFX (X= Cl, Br, I), BiOX (X= F, Cl, Br, I) and Bi2NbO5F is rationalized. The lone pair LP presence…
A new layered perovskite-type oxide Ba$_2$RhO$_4$ was synthesized by a high-pressure technique with the support of convex-hull calculations. The crystal and electronic structure were studied by both experimental and computational tools.…
We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
The electronic transport properties and optical properties of lead(II) chromate (PbCrO4) have been studied at high pressure by means of resistivity, Hall-effect, and optical-absorption measurements. Band-structure first-principle…
We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO$_4$ under pressure. Our investigations indicate that the starting $Pbnm$ phase of LiFePO$_4$…
Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of first-principles…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
The RPO4 orthophosphates (R = rare earth element) have recently attracted a wide interest due to the strong coupling between their electronic, orbital and structural ordering parameters resulting in a variety of functional properties.…