Related papers: Native point defects in $Ti_3GeC_2$ and $Ti_2GeC$

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…

The point-contact (PC) spectroscopy study of the electron-phonon(boson) interaction (EP(B)I) spectral function in HoNi2B2C reveals phonon maxima at 16 and 22meV and 34meV. For the first time the pronounced high energy maxima at about 50meV…

We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…

In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic…

The thermal conductivities of pristine and defective tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2 increases dramatically with size below a characteristic with…

The interacting symplectic fermion model in two spatial dimensions is further analyzed. As an effective low energy theory, the model is unitary. We show that a relativistic mass m is dynamically generated and derive a gap equation for it.…

Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…

Giant magnetocaloric (GMC) materials constitute a requirement for near room temperature magnetic refrigeration. (Fe,Mn)$_2$(P,Si) is a GMC compound with strong magnetoelastic coupling. The main hindrance towards application of this material…

Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and calculations have indicated that these properties are controlled by a kind of native defect…

By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…

Point-contact (PC) investigations on the title compound in the normal and superconducting (SC) state (Tc=10,6 K) are presented. The temperature dependence of the SC gap of TmNi2B2C determined from Andreev-reflection (AR) spectra using the…

We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg$_{0.75}$Cd$_{0.25}$Te using a dielectric-dependent hybrid density functional combined with spin-orbit coupling. Characterizing these point…

A recent experimental study announced the emergence of superconductivity in La$_3$Ni$_2$O$_7$ under pressure, with the highest observed superconducting transition temperature ($T_c$) reaching approximately 80 K beyond 14 GPa. While…

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…

The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the…

A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…

We report a systematic study on the electronic structure and superconducting (SC) gaps in electron doped NaFe$_{0.95}$Co$_{0.05}$As superconductor using angle-resolved photoemission spectroscopy. Hole-like Fermi sheets are at the zone…

Two-dimensional iron-chalcogenide intercalates display a remarkable correlation of the interlayer spacing with the enhancement of the superconducting critical temperature ($T_c$). In this work, synchrotron x-ray absorption ($XAS$, at Fe and…