Related papers: Half-Heusler semiconductors as piezoelectrics
Following a resurgence of interest in dilute superconductivity in polar semiconductors, we perform a variational calculation to probe the existence of Fr{\"o}hlich bipolarons in these materials. Our solution is capable of interpolating…
The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexity and literally infinite diversity of conjugated molecular…
This work presents a comprehensive investigation of the HH alloy PdCrAs using first - principles methods, highlighting its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We employed…
Review of techniques for characterizing piezoelectric/electrostrictive material for transducer applications.
The recent discovery nickel oxides superconductors have highlighted the importance of first-principles simulations for understanding the formation of the bound electrons at the core of superconductivity. Nevertheless, superconductivity in…
Recent improvements in materials growth and fabrication techniques may finally allow for superconducting semiconductors to realize their potential. Here we build on a recent proposal to construct superconducting devices such as wires,…
We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ernzerhof hybrid-functional approach in the framework of…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
Traditionally, superconductors are categorized as type-I or type-II. Type-I superconductors support only Meissner and normal states, while type-II superconductors form magnetic vortices in sufficiently strong applied magnetic fields.…
The second class of high-temperature superconductors (HTSCs), iron-based pnictides and chalcogenides, necessarily contain Fe$_2$$X_2$ ("$X$" refers to a pnictogen or a chalcogen element) layers, just like the first class of HTSCs which…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
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…
Models of superconductors having a quasi-one-dimensional crystal structure based on the convoluted into a tube Ginzburg sandwich, which comprises a layered dielectric-metal-dielectric structure, have been suggested. The critical crystal…