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UV emitters based on the semiconductor alloy aluminium gallium nitride, (Al,Ga)N, have attracted significant interest in recent years due to their potential for optoelectronic devices. To guide the design of such devices with improved…
Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
The Heisenberg spin chain compound Sr3CuPtO6 is investigated by magnetic susceptibility and heat capacity measurements. Sr3CuPtO6 has an unconventional chain structure in the sense that i) the spin half copper atoms are arranged in a zigzag…
Transition metal carbides and nitrides (TMCNs), such as niobium carbide (NbC) and niobium nitride (NbN), are of great technological interest due to their exceptional hardness, high melting points, and thermal stability. While previous…
Recent claim of discovering above-room-temperature superconductivity (Tc about 400 K) at ambient pressure in copper doped apatite $Pb_{10}\left( PO_4 \right) _6O$ has stimulated world-wide enthusiasm and impulse of motion. A lot of…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
We study the Seebeck effect in the $\tau$-type organic conductors, $\tau$-(EDO-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$ and $\tau$-(P-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$, where EDO-$S$,$S$-DMEDT-TTF and P-$S$,$S$-DMEDT-TTF are…
An ultra-small Coulomb blockade device can be regarded as a mesoscopic artificial atom system and provides a rich experimental environment for studying quantum transport phenomena[1]. Previously, these quantum effects have been investigated…
Heat capacity, magnetic susceptibility, NMR, and resistivity of SrNi2P2 single crystals are presented, illustrating a purely structural transition at 325 K with no magnetism. Bulk superconductivity is found at 1.4 K. The magnitude of the…
Two Single crystals of Nb3Sn presenting the martensitic anomaly at different temperature and shape, as observed with specific heat measurements, were used to study structural features in the electronic density of states with point contact…
The pure CsPbBr$_3$ perovskite is an archetypal example of a strongly anharmonic crystal that poses a major challenge for computational methods to describe its thermodynamic properties. Its lattice dynamics exhibits characteristics of a…
Lead sulfide is an important semiconductor that has found technological applications for over a century. Raman spectroscopy, a standard tool for the investigation and characterization of semiconductors, has limited application to this…
We determine the impact of anharmonic thermal vibrations on the fundamental band gap of CsPbBr$_3$, a prototypical model system for the broader class of halide perovskite semiconductors. Through first-principles molecular dynamics and…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
Single crystals of $R$Cd$_{3}$P$_{3}$ ($R$ = La and Ce) have been investigated by magnetization, electrical resistivity, Hall coefficient, and specific heat. Magnetization measurements of CeCd$_{3}$P$_{3}$ demonstrate clear quasi-2D…
High quality half-Heusler single crystals of LuPtSb have been synthesized by a Pb flux method. The temperature dependent resistivity and Hall effects indicate that the LuPtSb crystal is a p-type gapless semiconductor showing a transition…
In this paper, nominal compositions of NdFeAsO0.8F0.2, NdFeAs0.95Sb0.05O0.8F0.2 and NdFeAs0.95P0.05O0.8F0.2 were prepared by one step solid state reaction method. The structural, electrical and morphological properties of samples were…