Related papers: Shallow impurity band in ZrNiSn
The study of topological quantum materials for enhanced thermoelectric energy conversion has received significant attention recently. Topological materials (including topological insulators and Dirac/Weyl/nodal-line semi-metals) with unique…
We report $^{93}$Nb and $^{121}$Sb NMR and $^{57}$Fe M\"{o}ssbauer studies combined with DFT calculations of Nb$_{1-x}$Ti$_x$FeSb ($0\leqslant x \leqslant0.3$), one of the most promising thermoelectric systems for applications above 1000 K.…
Polycrystalline Nd$_{1-x}$Eu$_{x}$NiO$_3$ ($0 \leq x \leq 0.5$) compounds were synthesized in order to investigate the character of the metal-insulator (MI) phase transition in this series. Samples were prepared through the sol-gel route…
We study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS$_3$ thin film, an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
Today, high-performance thermoelectric and thermomagnetic materials operating in the low-temperature regime, particularly below the boiling point of liquid nitrogen remain scarce. Most thermomagnetic materials reported to date exhibit a…
We have studied NpPdSn by means of the heat capacity, electrical resistivity, Seebeck and Hall effect, $^{237}$Np M\"{o}ssbauer spectroscopy, and neutron diffraction measurements in the temperature range 2-300 K and under magnetic fields up…
We report here metal to insulator transition, colossal Seebeck coefficient and ultralow thermal conductivity (0.0057th of its bulk value, significantly smaller than many well-known thermoelectric materials and silicon, showing potential…
Compound semiconductors have been the predominant building blocks for the current mid-infrared thermophotovoltaic devices relevant to sub-2000 K heat conversion and power beaming. However, the prohibitively high cost associated with these…
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable…
We grew needle-shaped single crystals of GdAgGe, which crystallizes in a noncentrosymmetric hexagonal crystal structure with space group P$\overline{6}$2$m$ (189). The magnetic susceptibility data for $H \perp c$ reveal two pronounced…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present…
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
The central target of spintronics research is to achieve flexible control of highly efficient and spin-polarized electronic currents. Based on first-principles calculations and k-p models, we demonstrate that Cu2S/MnSe heterostructures are…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
The quest to improve the thermoelectric figure of merit has mainly followed the roadmap of lowering the thermal conductivity while keeping unaltered the power factor of the material. Ideally an electron-crystal phonon-glass system is…
In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the…