Related papers: Bridging the Gap Between Simulated and Experimenta…
Starting from an {\it ab initio}-derived two-site dimer Hubbard hamiltonian on a triangular lattice, we calculate the superconducting gap functions and critical temperatures for representative $\kappa$-(BEDT-TTF)$_2$X superconductors by…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
Lithium-ion battery packs are usually composed of hundreds of cells arranged in series and parallel connections. The proper functioning of these complex devices requires suitable Battery Management Systems (BMSs). Advanced BMSs rely on…
Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
Very high applied pressure induces superconductivity with the transition temperature ($T_c$) exceeding 19 K in elemental yttrium, but relatively little is known about the nature of that superconductivity. From point-contact spectroscopy…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Electrons in operating microelectronic semiconductor devices are accelerated by locally varying strong electric field to acquire effective electron temperatures nonuniformly distributing in nanoscales and largely exceeding the temperature…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
The rapidly growing use of lithium-ion batteries across various industries highlights the pressing issue of optimal charging control, as charging plays a crucial role in the health, safety and life of batteries. The literature increasingly…
Lithium ortho-thiophosphate (Li$_3$PS$_4$) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the…
The binary polyhydrides of heavy rare earth lutetium that shares a similar valence electron configuration to lanthanum have been experimentally discovered to be superconductive. The lutetium polyhydrides were successfully synthesized at…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
The discovery of superconductivity at 203 K in H3S brought attention back to conventional superconductors whose properties can be described by the Bardeen-Cooper-Schrieffer (BCS) and the Migdal-Eliashberg theories. These theories predict…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Lattice thermal conductivity (TC) of semiconductors is crucial for various applications, ranging from microelectronics to thermoelectrics. Data-driven approach can potentially establish the critical composition-property relationship needed…
Intermediate states near normal-superconducting transition at ~100mK, important for a sensitive thermometer in x-ray calorimetry, have been studied by an imaging technique based on Low Temperature Scanning Synchrotron Microscopy (LTSSM). In…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…