相关论文: A first-principles study of the electronic structu…

In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…

We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…

Hafnium orthosilicate (HfSiO4: hafnon) has been proposed as an environmental barrier coating (EBC) material to protect silicon coated, silicon-based ceramic materials at high temperatures and as a candidate dielectric material in…

We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…

BaH (and its isotopomers) is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate…

Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…

Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…

We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…

Photoelectrochemical water splitting is a promising route to produce hydrogen from solar energy. However, corrosion of semiconducting photoelectrodes remains a fundamental challenge for their practical application. The stability of BiVO4,…

Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

Borophene stands out among elemental two-dimensional materials due to its extraordinary physical properties, including structural polymorphism, strong anisotropy, metallicity, and the potential for phonon-mediated superconductivity.…

The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…

We performed a theoretical investigation of the structural and electronic properties of (i) pristine, and (ii) superlattice structures of borophene. In (i), by combining first-principles calculations, based on the density functional theory…

We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…

The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…

Bose-Einstein condensation (BEC) in a gas has now been achieved. Alkali atoms ($^{87}Rb$, $^{23}Na$ and $^{7}Li$) have been cooled to the point of condensation (temperature of 100 nK) using laser cooling and trapping, followed by magnetic…

We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…

Electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX$_2$ (X=Se,Te) have been investigated using first principles density functional theory and Boltzmann transport equation. The plane…