Related papers: Enhanced Thermoelectric Performance through Site-S…
Doping of quantum antiferromagnets is an established approach to investigate the robustness of their ground state against the competing phases. Predictions of doping effects on the ground state of the Shastry-Sutherland dimer model are here…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
We report a study of magnetic, thermal, and transport properties of La(3+) substituted Sr2RuO4, performed in order to investigate the effects of additional electron doping in this correlated metal. A gradual enhancement of the electronic…
We employ density functional theory to investigate the thermoelectric properties of electron and hole doped PtSb$_2$. Our results show that for doping of 0.04 holes per unit cell (1.5$\times10^{20}$ cm$^{-3}$) PtSb$_2$ shows a high Seebeck…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
Topological semimetal is a topic of general interest in material science. Recently, a new kind of topological semimetal called type-II Dirac semimetal with tilted Dirac cones is discovered in PtSe2 family. However, the further investigation…
On the basis of density functional theory (DFT) calculations thermoelectric properties are derived for Sb-doped skutterudites MPt$_4$Ge$_{12-x}$Sb$_x$ with M=Ba,La,Th. It is predicted that the originally very small absolute values of…
The addition of porosity to thermoelectric materials can significantly increase the figure of merit, ZT, by reducing the thermal conductivity. Unfortunately, porosity is also detrimental to the thermoelectric power factor in the numerator…
Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottleneck of research now. Here we report on the discovery of a few…
Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new…
We have investigated the effect of transition metal dopants on the local structure of the prototypical 0.75 Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-0.25 PbTiO$_3$ relaxor ferroelectric. We find that these dopants give rise to very different local…
The anisotropic thermoelectric transport properties of bulk silicon strained in [111]-direction were studied by detailed first-principles calculations focussing on a possible enhancement of the power factor. Electron as well as hole doping…
We consider the implications of a phenomenological model self-energy for the charge transport properties of the metallic phase of the overdoped cuprate superconductors. The self-energy is the sum of two terms with characteristic…
In iron pnictides, high temperature superconductivity emerges after suppressing antiferromagnetism by doping. Here we show that antiferromagnetism in Ca$_{1-x}$La$_x$FeAs$_2$ is robust against and even enhanced by doping. Using…
Effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy is investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. It has been observed experimentally that melting…
We consider a class of strongly correlated Fermi systems that exhibit an interaction-induced flat band pinned to the Fermi surface, and generalize the Landau strategy to accommodate a flat band and apply the more comprehensive theory to…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…
Chemical doping of topological materials may provide a possible route for realizing topological superconductivity. However, all such cases known so far are based on chalcogenides. Here we report the discovery of superconductivity induced by…
A comparative study of pure, SiC, and C doped MgB2 wires has revealed that the SiC doping allowed C substitution and MgB2 formation to take place simultaneously at low temperatures. C substitution enhances Hc2, while the defects, small…
In the iron-based high-Tc bulk superconductors, Tc above 50K was only observed in the electron-doped 1111-type compounds. Here we revisit the electron-doped SmFeAsO polycrystals to make a further investigation for the highest T-c in these…