相关论文: Low compressible BP$_3$N$_6$
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
A systematic computational study on the structural, electronic, bonding, and optical properties of orthorhombic ammonium azide (NH$_4$N$_3$) has been performed using planewave pseudopotential (PW-PP) method based on density functional…
We study the high-pressure metallic phase of high-purity single crystals of BaVS$_3$ by measuring the temperature, pressure, and magnetic field dependence of the resistivity. Above the critical pressure of $p_{\rm cr}=1.97$GPa an extended…
We report high pressure studies of the structural stability of Ru2Sn3, a new type of three dimensional topological insulator (3D-TI) with unique quasi-one dimensional Dirac electron states throughout the surface Brillouin zone of its…
The properties of Pt-based materials can be intriguing due to the importance of spin-orbit coupling for Pt. Herein, we report four new phases with formulas M3Pt23Ge11 (M = Ca, Sr, Ba and Eu), which adopt the same structure type as…
A new lead-free (1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics have been prepared using conventional ceramics processing route. Structural analysis revealed an existence of morphotropic phase boundary (MPB), separating…
Strongly correlated ground states and exotic quasiparticle excitations in low-dimensional systems are central research topics in the solid state research community. The present work develops a new layered material and explores the physical…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…
A new spin-ladder family material BiCu$_2$VO$_6$ is studied by means of the magnetic susceptibility, heat capacity and neutron inelastic scattering measurements on powder sample. Singlet ground state and a finite spin gap are confirmed by…
Polycrystalline LiMnBO3 is a promising cathode material for Li-ion batteries. In this work, we investigated the thermal, structural and electrical properties of glassy and nanocrystallized materials having the same chemical composition. The…
We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…
Despite belonging to a well-studied family of transition metal trihalides, VI_3 has received significant attention only recently. As a hard ferromagnetic van der Waals compound with a large coercivity, it attracted much attention because of…
A novel oxychloride, Sr$_{3}$Ni$_{2}$O$_{5}$Cl$_{2}$, was synthesized for the first time under high pressure of 10 GPa at 1400 ${}^\circ$C, motivated by a theoretical prediction of its potential superconductivity under ambient pressure.…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…
Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a…
CoSb3, a skutterudite compound, is key in studying thermoelectric materials. Under compression, it undergoes a 'self-insertion' isostructural transition, redistributing large Sb atoms among crystallographic sites. We investigated CoSb3's…
We investigate the crystal structure of YTiO3 at high pressures up to 30 GPa by synchrotron x-ray powder diffraction (T = 295 K). The variation of the Ti--O bond lengths with pressure evidences a distinct change in the distortion of the…