Related papers: Forbidden p-d Orbital Coupling Accelerates High-Po…
The intrinsic coupling among electrical conductivity ($\sigma$), Seebeck coefficient ($S$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$) imposes a fundamental limit on the dimensionless figure of merit $ZT$ in thermoelectric…
The challenge of achieving high thermoelectric (TE) performance is mainly from the entanglement among Seebeck coefficient ($S$), electrical conductivity ($\sigma$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$). In this work, we…
The presence of complexity in the electronic structure of strongly correlated electron system NdCoO$_3$ (NCO) have sparked interest in the investigation of its physical properties. Here, we study the the Seebeck coefficient ($\alpha $) of…
The pairing symmetry of the newly proposed cobalt high temperature (high-$T_c$) superconductors formed by vertex shared cation-anion tetrahedral complexes is studied by the methods of mean field, random phase approximation (RPA) and…
We find that a conventional s-wave superconductor in proximity to three dimensional Dirac material (3DDM), to all orders of perturbation in tunneling, induces a combination of s and p-wave pairing only. We show that the Lorentz invariance…
The electronic structures and thermoelectric properties of semiconducting transition-metal dichalcogenide monolayers $\mathrm{MX_2}$ (M=Zr, Hf, Mo, W and Pt; X=S, Se and Te) are investigated by combining first-principles and Boltzmann…
By performing P doping on the Si sites in the topological semimetal Mo$_5$Si$_3$, we discover strong-coupling superconductivity in Mo$_5$Si$_{3-x}$P$_x$ (0.5 $\le$ $x$ $\le$ 2.0). Mo$_5$Si$_3$ crystallizes in the W$_5$Si$_3$-type structure…
Materials with ultralow thermal conductivity are of great interest for efficient energy conversion and thermal barrier coating. Copper-based semiconductors such as copper chalcogenides and copper halides are known to possess extreme low…
Search of new thermoelectric (TE) materials with high \textit{figure-of-merit} (ZT) is always inspired the researcher in TE field. Here, we present a combined experimental and theoretical study of TE properties of Na$_{0.74}$CoO$_{2}$…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise…
The Pauli limiting field of superconductors determines the maximal possible value of magnetic field at which superconductivity remains possible. For weak-coupling superconductors, it is determined by an established relation that can be…
A one-third monolayer of the heavy metals Sn and Pb deposited on semiconductor substrates can lead to a $\sqrt{3}\times\sqrt{3}$ surface reconstruction, constituting an exciting triangular lattice material platform. A long history of…
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion…
Unconventional superconductors are of high interest due to their rich physics, a topical example being topological edge-states associated with $p$-wave superconductivity. A practical obstacle in studying such systems is the very low…
The $s,p-d$ exchange coupling between the spins of band carriers and of transition metal (TM) dopants ranging from Ti to Cu in ZnO is studied within the density functional theory. The $+U$ corrections are included to reproduce the…
We study the newly discovered Pt phosphides $A$Pt$_3$P ($A$=Sr, Ca, La) [ T. Takayama et al. Phys. Rev. Lett. 108, 237001 (2012)] using first-principles calculations and Migdal-Eliashberg theory. Given the remarkable agreement with the…
We report the discovery of a family of ternary platinum phosphides APt3P (A = Ca, Sr and La), which crystallize in an antiperovskite-based structure closely related to that of the heavy fermion superconductor CePt3Si. All three phosphides…
The recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density…
We investigate the spin-orbit coupling (SOC) effects on the electronic structures and semi-classic transport coefficients of half-Heusler $\mathrm{ANiB}$ (A=Ti, Hf, Sc, Y; B=Sn, Sb, Bi) by using generalized gradient approximation (GGA).…