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

The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…

A seemingly simple oxide with a rutile structure, RuO2 has been shown to possess several intriguing properties ranging from strain-stabilized superconductivity to a strong catalytic activity. Much interest has arisen surrounding the…

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…

Using first principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable…

The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…

The interplay between spin-orbit coupling (SOC) and electron correlation ($U$) is considered for many exotic phenomena in iridium oxides. We have investigated the evolution of structural, magnetic and electronic properties in pyrochlore…

In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at…

Halide perovskite and elpasolite semiconductors are extensively studied for optoelectronic applications due to their excellent performance together with significant chemical and structural flexibility. However, there is still limited…

This paper presents the calculation of elastic properties of three-dimensional Yukawa or dust crystals using molecular dynamics (MD) simulations. The elastic properties are computed by deforming (compressing/expanding) the dust crystals…

We report strain engineering of superconductivity in RuO$_2$ singlecrystalline films, which are epitaxially grown on rutile TiO$_2$ and MgF$_2$ substrates with various crystal orientations. Systematic mappings between the superconducting…

The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…

We report on syntheses and electron transport properties of polycrystalline samples of diborides (AB2) with different transition metals atoms (A=Zr,Nb,Ta). The temperature dependence of resistivity, \rho(T), and ac susceptibility of these…

Oxide heterointerfaces are ideal for investigating strong correlation effects to electron transport, relevant for oxide-electronics. Using hot-electrons, we probe electron transport perpendicular to the La$_{0.7}$Sr$_{0.3}$MnO$_{3}$ (LSMO)-…

Magnetic and transport properties of the perovskite-type $3d$ transition-metal oxide (La,Sr)MnO$_3$ are theoretically studied using the double-exchange model in infinite dimension. Magnetoresistance properties as well as the magnetic…

Reactive metal electrodes (Nb, Ti, Cr, Ta, and Hf) are shown to play an important role in controlling the volatile switching characteristics of metal/Nb2O5/Pt devices. In particular, devices are shown to exhibit stable threshold switching…

The transition--metal oxide CaCu$_3$Ru$_4$O$_{12}$ with perovskite--type structure shows characteristic properties of an intermediate--valence system. The temperature--dependent susceptibility exhibits a broad maximum around $150 - 160$ K.…

In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…

In the present paper we performed the analysis of available data on structural, thermodynamic and mechanical properties of B6O. Although the compound is known for half a century and has been extensively studied, many properties of this…

Stable binary rare earth (RE) oxides are usually trivalent RE ion sesquioxides (RE2O3), that are highly insulating and either nonmagnetic or antiferromagnetic. On the other hand, rocksalt-type divalent RE ion monoxides (REOs) have been…

Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…