相关论文: Ab initio study of the strain dependence of thermo…

First-principles calculations based on density functional theory + Hubbard U (DFT+U) approach have been carried out to study the strain induced variations in the optical and transport properties of the correlated perovskite SrVO$_3$. By…

Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…

First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…

Superconductivity of doped SrTiO3 is proven to be a particular case of the broader concept of the non-adiabatic pairing mediated by phonons with frequency comparable or larger the Fermi energy. We argue that, for carrier concentrations…

We theoretically analyze the effects of Cu/SC (superconductor) ratio, strain, and the ramp path on thermomagnetic instabilities of the superconducting coil. By considering the multi-filamentary structures, we find that a lower Cu/SC ratio…

The layered misfit cobaltate Ca$_3$Co$_4$O$_9$, also known as Ca$_2$CoO$_3$[CoO$_2$]$_{1.62}$, is a promising p-type thermoelectric oxide. Employing density functional theory, we study its electronic structure and determine, on the basis of…

The thermoelectric power of nondegenerate Kane semiconductors with due regard for the electron and phonon heating, and their thermal and mutual drags is investigated. The electron spectrum is taken in the Kane two-band form. It is shown…

The effective mass is one of the main factors determining the Seebeck coefficient and electronic conductivity. Nb-doping increases the effective mass because of two reasons, lattice constants increase and electronic effects. In this…

We investigate the spin-dependent thermoelectric effects in magnetic graphene in both diffusive and ballistic regimes. Employing the Boltzmann and Landauer formalisms we calculate the spin and charge Seebeck coefficients (thermopower) in…

Decreasing thermal conductivity is important for designing efficient thermoelectric devices. Traditional engineering strategies have focused on point defects and interface design. Recently, dislocations as line defects have emerged as a new…

Electronic frustration and strong correlations may lead to large Seebeck coefficients. To understand this physics on general grounds, we compute the thermopower of the one-band Hubbard model on the 3-dimensional fcc lattice over the whole…

The doping and temperature dependent thermopower of SnTe is calculated from the first principles band structure using Boltzmann transport theory. We find that the $p$-type thermopower is inferior to PbTe consistent with experimental…

Quantum confinement in a thin-film geometry offers viable routes for tuning the critical properties of superconductors through modification of both density of states and pairing interaction. Low-density systems like doped strontium titanate…

Transport properties in the presence of magnetic fields are numerically studied for the spin-1/2 Heisenberg XXZ chain. The breakdown of the spin-reversal symmetry due to the magnetic field induces the magnetothermal effect. In analogy with…

Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface…

We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…

Using first principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX$_3$ (A=CH$_3$NH$_3^+$, CH(NH$_2$)$_2^+$, Cs$^+$ and X=I, Br) can be tuned…

Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of…

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time…

We have measured magnetization M(T,H), electrical resistivity ro(T,H), thermal conductivity k(T,H), and thermopower S(T,H) of polycrystalline samples of Nd1-xEuxNiO3; 0 <= x <= 0.35; as a function of temperature and external magnetic field.…