相关论文: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…
Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground…
Experiments on (Ga,Mn)As in the low-doping insulating phase have shown evidence for the presence of an impurity band at 110 meV above the valence band. The motivation of this paper is to investigate the role of the impurity band in…
We have investigated a new feature of impurity cyclotron resonances common to various localized potentials of graphene. A localized potential can interact with a magnetic field in an unexpected way in graphene. It can lead to formation of…
We determine numerically the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner…
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the…
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…
We discuss relative roles played by the magnetic inversion symmetry breaking and the ferroelectric (FE) atomic displacements in the multiferroic state of YMnO3. For these purposes we derive a realistic low-energy model, using results of…
Changes in temperature or stress state may induce reversible B2$\leftrightarrow$(R)$\leftrightarrow$ B19' martensitic transformations and associated shape memory effects in close-to-stoichiometric nickel-titanium (NiTi) alloys. Recent…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using as reference the band structure obtained by a…
We investigate numerically, by a hybrid lattice Boltzmann method, the morphology and the dynamics of an emulsion made of a polar active gel, contractile or extensile, and an isotropic passive fluid. We focus on the case of a highly…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Synchrotron powder diffraction data were measured on various gas hydrates prepared at different fugacities and recovered to low temperatures. The data extend to sin {\theta}/{\lambda} values of at least 1.01 {\AA}-1, in some cases up to…
Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…
Hysteresis is studied in a disordered Ising model in which diffusion of antiferromagnetic bonds is allowed in addition to spin flips. Saturation behavior changes to a figure-eight loop when diffusion is introduced. The upper and lower…
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
The electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…