相关论文: First-principles Study of Metallic-atom Diffusion …
The Dzyaloshinskii-Moriya (DM) interaction is present in the transition metal dichalcogenides (TMDC) magnets of form $M_{1/3}T$S$_{2}$ ($M$ $=$ 3d transition metal, $T$ $\in$ {Nb, Ta}), given that the intercalants $M$ form…
We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…
A major focus of Nb$_3$Sn accelerator magnets is on significantly reducing or eliminating their training. Demonstration of an approach to increase the $C_p$ of Nb$_3$Sn magnets using new materials and technologies is very important both for…
The microscopic origin of the high Neel temperature (T_N) observed experimentally in SrTcO_3 has been examined using a combination of ab-initio electronic structure calculations and mean-field solutions of a multiband Hubbard model. The…
We report here metal to insulator transition, colossal Seebeck coefficient and ultralow thermal conductivity (0.0057th of its bulk value, significantly smaller than many well-known thermoelectric materials and silicon, showing potential…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
L10 (CuAu(I)-type) ordered FePd as well as FePt and CoPt, due to their high magnetic anisotropy, are candidate materials for future ultra-high density magnetic recording. Atomic diffusion governs the structural relaxation and associated…
Nitrides feature many interesting properties, such as a wide range of bandgaps suitable for optoelectronic devices including light-emitting diodes (LEDs), and piezoelectric response used in microelectromechanical systems (MEMS). Nitrides…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…
This paper reports thermopower and conductivity measurements through the metal-insulator transition for 2-dimensional electron gases in high mobility Si-MOSFETs. At low temperatures both thermopower and conductivity show critical behaviour…
We predict that guiding center (GC) diffusion yields a linear and non-saturating (transverse) magnetoresistance in 3D metals. Our theory is semi-classical and applies in the regime where the transport time is much greater than the cyclotron…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
Magnetic ordering in TbMnO3 was revisited by a neutron diffraction study. In addition to the previously reported A-type and G-type modulated structures with a propagation vector (0,q_Mn,0), we found C-type and F-type orderings of the Mn…
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using first-principles calculations. To this end, we compute the…
We calculate the temperature, density, and parallel magnetic field dependence of low temperature electronic resistivity in 2D high-mobility Si/SiGe quantum structures, assuming the conductivity limiting mechanism to be carrier scattering by…
The abundances of the chemical elements observed at the surface of metal-poor stars are not always representative of their initial values. During stellar evolution, various physical processes modify their internal composition. In this short…