相关论文: Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubb…
Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…
We investigated the Cu/Ni-O$_2$ bilayer multi-orbital Hubbard model with Cu/Ni impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$ multiplet structure coupled to a full O-2p band. For this simplified model of…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…
Low-energy instabilities in the hole doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of…
Knowing the correlation between grain boundary mobility and oxygen potential in yttria stabilized zirconia (YSZ), we have utilized the grain size as a microstructural marker to map local oxygen potential. Abrupt oxygen potential transition…
We study the two-dimensional Hubbard model with nonmagnetic Zn impurities modeled by binary diagonal disorder using Quantum Monte Carlo within the Dynamical Cluster Approximation. With increasing Zn content we find a strong suppression of…
We revisit the ground-state phase diagram of the one-dimensional half-filled extended Hubbard model with on-site (U) and nearest-neighbor (V) repulsive interactions. In the first half of the paper, using the weak-coupling…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
Aqueous zinc-air batteries (ZABs) are a low-cost, safe, and sustainable technology for stationary energy storage. ZABs with pH-buffered near-neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
The Roth's two-pole approximation has been used by the present authors to study the effects of the hybridization in the superconducting properties of a strongly correlated electron system. The model used is the extended Hubbard model which…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
We revisit the enduring problem of the $2\times{}2\times{}2$ charge density wave (CDW) order in TiSe$_2$, utilising photon energy-dependent angle-resolved photoemission spectroscopy to probe the full three-dimensional high- and…
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
We present a valence transition model for electron- and hole-doped cuprates, within which there occurs a discrete jump in ionicity Cu$^{2+} \to$ Cu$^{1+}$ upon doping, at or near optimal doping in the electron-doped compounds and at the…
Combining experimental and theoretical tools, we report that Zn vacanciesplay an important role in the electronic and optical responses of ZnS sphalerite. The defective surface of ZnS (001) single crystal prepared in ultra-highvacuum…
Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for the defect creation and control, as well as qubit accessibility. In this work, we select…