相关论文: Coordination defects in a-Si and a-Si:H : a charac…

Solid-state quantum coherent devices are quickly progressing. Superconducting circuits, for instance, have already been used to demonstrate prototype quantum processors comprising a few tens of quantum bits. This development also revealed…

We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these…

Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…

The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…

The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…

Defect electrons (holes) play an important role in most technologically important complex oxides; many of which possess perovskite-related structures. In this contribution we present the first detailed characterization of localized hole…

We find that electron states at the bottom of the conduction bands of covalent semiconductors are distributed mainly in the interstitial channels and that this floating nature leads to the band-gap variation and the anisotropic effective…

We propose a new physical implementation of spin qubits for quantum information processing, namely defect states in antidot lattices defined in the two-dimensional electron gas at a semiconductor heterostructure. Calculations of the band…

The origin of the partial suppression of the electronic density states in the enigmatic pseudogap behavior, which is at the core of understanding high-$T_c$ superconductivity, has been hotly contested as either a hallmark of preformed…

We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…

I review theoretical ideas and implications of experiments for the gap structure and symmetry of the Fe-based superconductors. Unlike any other class of unconventional superconductors, one has in these systems the possibility to tune the…

By using scanning tunneling microscopy (STM) / spectroscopy (STS), we systematically characterize the electronic structure of lightly doped 1T-TiSe2, and demonstrate the existence of the electronic inhomogeneity and the pseudogap state. It…

Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…

We suggest and study designed defects in an otherwise periodic potential modulation of a two-dimensional electron gas as an alternative approach to electron spin based quantum information processing in the solid-state using conventional…

We show that the perturbation of the Su-Schrieffer-Heeger chain by a localized lossy defect leads to higher-order exceptional points (HOEP). Depending on the location of the defect, third- and fourth- order exceptional points (EP3 \& EP4)…

The strong-coupling Eliashberg theory plus vertex correction is used to calculate the maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, complex crossover behaviors are found…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…

Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…

The description of heteropairs like $^{40}$K-$^6$Li near and in the superconducting state requires a fully selfconsistent theory [see Hanai and Ohashi, Phys. Rev. A 90, 043622 (2014)]. We derive analytic pseudogap Green's functions for the…