相关论文: An Enormous Class of Double Half-Heusler Compounds…
Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs,…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physics. Here, we investigate the microscopic mechanisms…
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties…
We coupled first principles calculations and the quasiharmonic approximation combined with experiments (X-Ray diffraction and dilatometry measurements) to determine the thermal properties of NiTiSn (half-Heusler) and Ni2TiSn (Heusler)…
Recently room temperature superconductivity with Tc=15 degrees Celsius has been discovered in a pressurized complex ternary hydride, CSHx, which is a carbon doped H3S alloy. The nanoscale structure of H3S is a particular realization of the…
A quaternary compound Bi3O2S2Cl, which consists of novel [BiS2Cl]2-layers, is reported. It adopts a layered structure of the space group I4/mmm (No. 139) with lattice parameters: a = 3.927(1) {\AA}, c = 21.720(5) {\AA}. In this compound,…
The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo…
The stranglehold of low temperatures on fascinating quantum phenomena in one-dimensional quantum magnets has been challenged recently by the discovery of anomalous spin transport at high temperatures. Whereas both regimes have been…
The presence of two components in the electron fluid of high temperature superconductors and the complex charge and lattice inhomogeneity have been the hot topics of the international conference of the superstripes series, Superstripes…
A first-principles study of the electronic and superconducting properties of the Ni$_2$VAl Heusler compound is presented. The electron-phonon coupling constant of $\lambda_{ep}$ = 0.68 is obtained, which leads to a superconducting…
We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…
Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…
Since the discovery of superconductivity at 200 K in H3S [1] similar or higher transition temperatures, Tcs, have been reported for various hydrogen-rich compounds under ultra-high pressures [2]. Superconductivity was experimentally proved…
To synthesize a new superconductor which has a critical temperature, Tc, exceeding the room temperature, one needs to know what chemical components to start with. This chapter presents analysis of experimental data which allow one to draw a…
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
Room-temperature superconductivity has been a long-standing goal for scientific progress and human development. Thermodynamic stability is a prerequisite for material synthesis and application. Here, we perform a combination of…
First principles calculations of the vibrational, thermodynamic and mechanical properties of the Ni-Ti-Sn Heusler and half-Heusler compounds have been performed. First, we have calculated the Raman and infrared spectra of NiTiSn, providing…