相关论文: Elastic properties of transition metal dioxides: X…

Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…

Binary metallic carbides belong to a technologically prominent class of materials. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XC (X = Nb, Ta, Ti) binary metallic carbides in…

The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…

In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…

Two-dimensional electron gases (2DEGs) can form at the surface of oxides and semiconductors or in carefully designed quantum wells and interfaces. Depending on the shape of the confining potential, 2DEGs may experience a finite electric…

Here we show that a new class of glasses composed of heavy metal oxides involving transition metals (V$_\text {2}$O$_\text{}$5-TeO$_\text{2}$), can surprisingly be designed from very basic tools using topology and rigidity of their…

Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…

Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the…

We report superconductivity, physical and structural properties of Ir1-xRhxTe2 (0<=x<=0.3). Superconducting transition with maximum Tc~2.6 K appears when the doping content of Rh x is in between 0.15 and 0.3. Further increasing the content…

The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag,…

Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN,…

An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…

The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…

Transition metal dichalcogenides (TMDs) have garnered attention for their potential in thermoelectric applications due to their unique electronic properties and tunable bandgaps. In this study, we systematically explore the electronic and…

We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…

Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…

Transition-metal oxide films, demonstrating the effects of both threshold and nonvolatile memory resistive switching, have been recently proposed as candidate materials for storage-class memory. In this work we describe some experimental…

Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…

We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties have been investigated for the first time. A good agreement of…

Reliable nebular emission line diagnostics are essential for accurately inferring the physical properties (e.g. electron temperature, density, pressure, and metallicity) of H II regions from spectra. When interpreting spectra, it is typical…