相关论文: Optoelectronics and defect levels in hydroxyapatit…
Hydroxyapatite synthesized by a wet chemical route was subjected to heavy Krypton ion irradiation of 4MeV at various fluences. Glancing incidence Xray diffraction results confirmed the phase purity of irradiated HA with a moderate…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…
A multifold Hopf semimetal is a topological point node semimetal possessing an anisotropy in the internal electronic structure, e.g., the dipole structure of the Berry curvature. In this paper, the unique features of threefold Hopf…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
In this work, we present a machine-learned interatomic potential for the ${\alpha}$-Fe-H system based on the tabulated Gaussian Approximation Potential (tabGAP) formalism. Trained on a Density Functional Theory (DFT) dataset of atomic…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these…
The quest for efficient and sustainable green energy solutions has led to a growing interest in half Heusler alloys, particularly for thermoelectric and spintronic applications. This study investigates the multifaceted nature of cobalt…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
We describe a modification of the TAP method for purification and analysis of multiprotein complexes, termed here DEF-TAP (for Differential Elution Fractionation after Tandem Affinity Purification). Its essential new feature is the use for…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems,…
In rare-earth semiconductors, wide ligand $p$ and rare-earth 5$d$ bands coexist with localized, partially filled 4$f$ shells. A simultaneous description for both extended and localized states represents a significant challenge for…
The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
The bandgap dependence on the number of atomic layers of some families of 2D-materials, can be exploited to engineer and use lateral heterostructures (LHs) as high-performance Field-Effect Transistors (FET). This option can provide very…
High energy density physics (HEDP) experiments commonly involve a dynamic wave-front propagating inside a low-density foam. This effect affects its density and hence, its transparency. A common problem in foam production is the creation of…
Glucose monitoring plays a critical role in managing diabetes, one of the most prevalent diseases globally. The development of fast-responsive, cost-effective, and biocompatible glucose sensors is essential for improving patient care. In…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…