相关论文: First-principles-based screening method for resist…
Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface…
We establish theoretically that in nonmagnetic semiconducting bilayer or multilayer thin film systems rolled up into compact quasi-one-dimensional nanoarchitectures, the ballistic magnetoresistance is very anisotropic: conductances depend…
We present a numerical study of the field-angle resolved oscillations of the thermal conductivity and specific heat under rotated magnetic field in the $A_y$Fe$_{2-x}$Se$_2$ [$A$=K,Rb,Cs,(Tl,K)] superconductors, using realistic two-band…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not…
FeSe stands out among iron-based superconductors due to its extended nematic phase without the onset of long-range magnetic order. While strain-dependent electrical resistivity has been extensively explored to probe nematicity, its…
Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the…
We consider the quasiparticle c-axis conductivity in highly anisotropic layered compounds in the presence of the magnetic field parallel to the layers. We show that at low temperatures the quasiparticle interlayer conductivity depends…
We report a microwave study of the longitudinal and transverse transport properties of the quasi-one-dimensional organic conductor (TMTSF)$_2$PF$_6$ in its normal phase. The contactless technique have provided a direct measurement of the…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
The transport properties of a large-spin molecule strongly coupled to ferromagnetic leads in the presence of transverse magnetic anisotropy are studied theoretically. The relevant spectral functions, linear-response conductance and the…
We present a comprehensive investigation of structural, magnetic and transport properties of Ni$_2$FeAl Heusler alloy nanoparticles (NPs) synthesized via template-less chemical route. The NPs exhibit high saturation magnetization of 3.02…
The potential of a wide range of layered ternary carbide and nitride MAX phases as conductors in interconnect metal lines in advanced CMOS technology nodes has been evaluated using automated first principles simulations based on density…
The nematic instability of iron-based superconductors is an undebatable ingredient of the physics of iron-based superconductors. Yet, its origin remains enigmatic as it involves a fermiology with an intricate interplay of lattice-, orbital-…
An investigation of the structural, magnetic, thermodynamic, and charge transport properties of non-centrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic…
We study the temperature dependence of the electrical resistivity of interacting two-dimensional metallic systems. We perform a numerical simulation of the nonequilibrium state based on semiclassical Boltzmann transport theory. Through our…