相关论文: First-principles study of native point defects in …

In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…

In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…

Topological insulators embody a new state of matter characterized entirely by the topological invariants of the bulk electronic structure rather than any form of spontaneously broken symmetry. Unlike the 2D quantum Hall or quantum…

Pure Topological Insulating materials preserve a unique electronic state comprising of bulk insulating gap and conducting surface states. Here we use bulk Bi2Se3 single crystals possessing Se vacancy defects as a prototype topological…

Beta-phase gallium oxide (beta-Ga2O3) is prone to the spontaneous formation of donor defects but poses a formidable challenge in achieving high-quality p-type doping, mainly due to its exceptionally low valence band maximum (VBM). In this…

Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

Superconducting CuxBi2Se3 has attracted significant attention as a candidate topological superconductor. Besides inducing superconductivity, the introduction of Cu atoms to this material has also been observed to produce a number of unusual…

The carrier type and density in Bi2Se3 single crystals are systematically tuned by introducing a calcium (Ca) dopant. A carrier density of ~1x1017 cm-3 which corresponds to ~25 meV in the Fermi energy is obtained in both n- and p-type…

Topological insulators possess a non-conductive bulk and present surface states, henceforth, they are electrically conductive along their boundaries. Bismuth selenide ($Bi_2Se_3$) is one of the most promising topological insulators.…

We theoretically investigate defect formation energies in LaO$X$S$_2$ ($X=$Sb, Bi) using first-principles calculation. We find that the oxygen vacancy is relatively stable, where its formation energy is higher in $X=$ Sb than in $X=$ Bi. An…

We report molecular beam epitaxy growth of Sr-doped Bi$_2$Se$_3$ films on (111) BaF$_2$ substrate, aimed to realize unusual superconducting properties inherent to Sr$_x$Bi$_2$Se$_3$ single crystals. Despite wide range of the compositions,…

Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…

We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d-orbital for Ca sites are playing a role assisting the…

Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibit metastable behavior. Specifically, we predict…

Bi$_2$Se$_3$ is a topological insulator whose unique properties result from topological surface states (TSS) in the band gap. The adsorption of Cs onto a Bi$_2$Se$_3$ surface is investigated by low energy ion scattering and work function…

We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…

Nematic superconductivity is a novel class of superconductivity characterized by spontaneous rotational-symmetry breaking in the superconducting gap amplitude and/or Cooper-pair spins with respect to the underlying lattice symmetry. Doped…

The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi$_{2-x}$Sb$_x$Te$_4$ (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating states.…

In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the…