相关论文: Structural stability and energy levels of carbon-r…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

Recent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C_3)_Si and the U photoluminescence center in 6H-SiC [Evans et al.,…

Defect qubits in 4H-SiC are outstanding candidates for numerous applications in the rapidly emerging field of quantum technology. Carbon clusters can act as emission sources that may appear after thermal oxidation of 4H-SiC or during…

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…

The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

Recent theoretical studies of amorphous silicon [Y. Pan et al. Phys. Rev. Lett. 100 206403 (2008)] have revealed subtle but significant structural correlations in network topology: the tendency for short (long) bonds to be spatially…

Certain intrinsic point defects in silicon carbide are promising quantum systems with efficient spin-photon interface. Despite carbon vacancy in silicon carbide is an elementary and relatively abundant intrinsic defect, no optical signal…

With the recent radioastronomical detection of cis-trans-carbonic acid (H$_2$CO$_3$) in a molecular cloud toward the galactic center, the more stable but currently unobserved cis-cis conformer is shown here to have strong IR features. While…

We present first results of neutral carbon ([CI], 3P1 - 3P0 at 492 GHz) and carbon monoxide (13CO, J = 1 - 0) mapping in the Vela Molecular Ridge cloud C (VMR-C) and G333 giant molecular cloud complexes with the NANTEN2 and Mopra…

The formation of novel two-dimensional electron gas (2DEG) with high mobility in metal/amorphous interfaces has motivated an ongoing debate regarding the formation and novel characteristics of these 2DEGs. Here we report an optical study,…

The mobility and disorder in the lattice of Cu atoms as liquid-like behavior is an important characteristic affecting the thermoelectric properties of Cu$_{2}$S. In this study, using a theoretical model called acanthite-like structure for…

Carbon-oxygen (CO) detonation with reactions terminating either after burning of C$^{12}$ in the leading C$^{12}$ + C$^{12}$ reaction or after burning of C$^{12}$ and O$^{16}$ to Si-group elements may occur in the low-density outer layers…

We study the inhomogeneity of the electronic pairing gap observed by STM near the surface of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ to be correlated with interstitial O defects. We treat the problem in a slave boson mean field theory of a…

The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…

A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom…

The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…

As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, Bi2SeO5 plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of Bi2SeO5…

In this review, I discuss recent detailed studies of individual molecular clouds in M33 in higher rotational transitions of CO, 13CO, and the fine structure line of atomic carbon. These data reveal that the temperature and density of the…

The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…