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Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Scanning transmission electron microscopy (STEM) has advanced rapidly in the last decade thanks to the ability to correct the major aberrations of the probe forming lens. Now atomic-sized beams are routine, even at accelerating voltages as…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
The conferences on "Strongly Coupled Coulomb Systems" (SCCS) arose from the "Strongly Coupled Plasmas" meetings, inaugurated in 1977. The progress in SCCS theory is reviewed in an `author-centered' frame to limit its scope. Our efforts,…
There is an ongoing debate about the relative importance of structural change versus doping charge carriers on the mechanism of superconductivity in Fe-based materials. Elucidating this issue is a major challenge since it would require a…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Cesium telluride is an important photocathode as an electron source for particle accelerators. It has a relatively high quantum efficiency (>1%), is sufficiently robust in a photoinjector, and has a long lifetime. This photocathode is grown…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
The successful preparation of superconducting alkali fulleride (A$_x$C$_{60}$, A = K, Rb, Cs) films using state-of-the-art molecular beam epitaxy overcomes the disadvantages of the air-sensitivity and phase separation in bulk A$_x$C$_{60}$,…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…