相关论文: Low-temperature acanthite-like phase of Cu$_{2}$S:…

We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…

The room temperature ``metallic'' properties of the quasi-one-dimensional charge density wave system (TaSe4)2I differ markedly from those expected of either a Fermi or a Luttinger Liquid. We discuss evidence for the simplest possible…

Layered oxysulfide LaCuSO (x = 0-0.03) was prepared to elucidate the effect of Cu off-stoichiometry on their electrical and thermal transport properties. Electrical resistivity drastically decreases down from ~10^5 ohmcm to ~10^-1 ohmcm as…

Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…

Electrical and thermal transport properties of Cu-deficient kuramite Cu3-xSnS4 (CTS) was examined as a possible earth-abundant thermoelectric material. Crystallographic structure of CTS was characterized by partial disorder between Cu and…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

By means of high-pressure resistivity measurements on single crystals, we investigate the charge transport properties of Cu$_x$PdTe$_2$, notable for the combination of topological type-II Dirac semimetallic properties with superconductivity…

DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…

The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…

We report thermodynamic and transport properties of LaCu$_{x}$Sb$_{2}$ ($0.92 \leq x \leq 1.12$), synthesized by controlling the initial loading composition and investigated by magnetization, electrical resistivity, and specific heat…

Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…

Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…

Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…

Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic…

Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…

We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…

Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…

We provide a detailed quantitative analysis of transport properties in the p-wave superconducting state of Sr2RuO4. Specifically, we calculate ultrasound attenuation rate and electronic thermal conductivity within the mean field…

The anisotropic superconducting state properties in Cu0.03TaS2 have been investigated by magnetization, magnetoresistance, and specific heat measurements. It clearly shows that Cu0.03TaS2 undergoes a superconducting transition at TC = 4.03…