相关论文: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…
The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of…
In nearly antiferromagnetic (AF) metals such as high-Tc superconductors (HTSC's), a single nonmagnetic impurity frequently causes nontrivial widespread change of the electronic states. To elucidate this long-standing issue, we study a…
An impurity bond $J{'}$ in a periodic 1D antiferromagnetic, spin 1 chain with exchange $J$ is considered. Using the numerical density matrix renormalization group method, we find an impurity energy level in the Haldane gap, corresponding to…
Lanthanide-doped fluorides are promising materials for advanced photonic and quantum applications due to their wide bandgap, low phonon energy, and chemical stability. In this work, we present a systematic comparative study of ytterbium…
The formation of intrinsic defects by ionizing radiation in some ionic crystals in the anion sublattice is only associated with the instability of the self-trapped exciton up to now. In this paper we propose a new mechanism for the…
Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity…
Using gradient-corrected, all-electron, full-potential, density-functional calculations, including structural relaxations, it is found that the metal hydrides $RT$InH$_{1.333}$ (R = La, Ce, Pr, or Nd; T = Ni, Pd, or Pt) possess unusually…
We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…
We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
The electronic structure of diluted magnetic semiconductors is studied, especially focusing on the hole character. The Haldane-Anderson model is extend to a magnetic impurity, and is analyzed in the Hartree-Fock approximation. Due to the…
We study the formation of subgap impurity states in strongly correlated Mott insulators. We use a composite operator method that gives us access to both the bulk Green's function, as well as to the real-space Green's function in the…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
Spin-dependent scattering from magnetic impurities inside a superconductor gives rise to Yu-Shiba-Rusinov (YSR) states within the superconducting gap. As such, YSR states have been very successfully modeled with an effective scattering…