相关论文: First-principles Study of Metallic-atom Diffusion …
Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…
With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…
Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscope study with electronic transport neutron, X-ray scattering and first principle calculation we identify atomic…
We develop a non-perturbative theory to study large-scale quantum dynamics of Dirac particles in disordered scalar potentials (the so-called "topological metal"). For general disorder strength and carrier doping, we find that at large…
Metals in one spatial dimension are described at the lowest energy scales by the Luttinger liquid theory. It is well understood that this free theory, and even interacting integrable models, can support ballistic transport of conserved…
Observations are reported of a metal-insulator transition in a 2D hole gas in asymmetrically doped strained SiGe quantum wells. The metallic phase, which appears at low temperatures in these high mobility samples, is characterised by a…
The discovery of superconductivity in 3$d$-transition metal compounds with strong magnetism is interesting but rare. Especially for Mn-based compounds, there exist only very limited materials that show superconductivity. Here, we report the…
Diffusion of heat in metals is a fundamental process which is crucial for a variety of applications of metal nanostructures. Surprisingly, however, {\em ultrafast} heat diffusion received only limited attention so far. Here, we show that…
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
We present a comprehensive set of first principles electronic structure calculations to study transition metal solutes and their interactions with point defects in austenite. Clear trends were observed across the series. Solute-defect…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
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…
We perform a comparative study on thermoelectric performance of antiperovskite oxides $Ae_3Tt$O and nitrides $Ae_3Pn$N ($Ae=$ Ca, Sr, Ba; $Tt=$ Ge, Sn, Pb; $Pn=$ As, Sb, Bi) by means of first-principles calculation. As for the oxides with…
High entropy alloys (HEAs) have emerged as a new class of multicomponent materials, which have potential for high temperature applications. Phase stability and creep deformation, two key selection criteria for high temperature materials,…
The diboride materials MB2 (M = Mg, Be, Pb, etc.) are discussed on the basis of the 3D Josephson junction array (JJA) model due to Kawabata-Shenoy-Bishop, in terms of the B-B layers in the diborides analogous to the Cu-O ones in the…
Substitution of Sb in FeSb$_2$ by less than 0.5% of Te induces a transition from a correlated semiconductor to an unconventional metal with large effective charge carrier mass $m^*$. Spanning the entire range of the semiconductor-metal…
Theory of low temperature kinetic phenomena in metals without inversion center is developed. Kinetic properties of a metal without inversion center are described by four kinetic equations for the diagonal (intra-band) and the off-diagonal…
Temperature-dependent electronic and magnetic properties are reported for a Z2 topological metal single-crystalline nickel-deficient NiV$_2$Se$_4$. It is found to crystallize in the monoclinic Cr3S4 structure type with space group I2=m.…