Related papers: First-principles study of native point defects in …
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
The structural, magnetotransport, and angle-resolved photoemission spectroscopy (ARPES) of Ag-doped Bi2Se3 single crystals are presented. Temperature dependent resistivity exhibits metallic behavior with a slope change above 200 K for…
Bi$_{2}$Se$_{3}$ is a topological insulator whose unique properties result from topological surface states (TSS) in the band gap. Low energy ion scattering can determine the properties of the outermost few atomic layers of a solid. The…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
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…
We present a detailed investigation of the magnetic and structural properties of magnetically doped 3D topological insulator Bi2Se3. From muon spin relaxation measurements in zero magnetic field, we find that even 5% Fe doping on the Bi…
Ce$_{3}$Bi$_{4}$Au$_{3}$ crystallizes in the same non-centrosymmetric cubic structure as the prototypical Kondo insulator Ce$_{3}$Bi$_{4}$Pt$_{3}$. Here we report the physical properties of Ce$_{3}$Bi$_{4}$Au$_{3}$ single crystals using…
Density functional calculations have performed to study the band structures of $Bi_2Te_3$-related binary ($Bi_2Te_3$, $Sb_2Te_3$, $Bi_2Se_3$, and $Sb_2Se_3$) and $Sb$/$Se$ doped ternary compounds [$(Bi_{1-x}Sb_x)_2Te_3$ and…
BaFe$_2$S$_3$ is a quasi-one-dimensional antiferromagnetic insulator that becomes superconducting under hydrostatic pressure. The magnetic ordering temperature, $T_N$, as well as the presence of superconductivity have been found to be…
Bi$_2$O$_2$Se is a promising material for next-generation semiconducting electronics. It exhibits premature metallicity on the introduction of a tiny amount of electrons, the physics behind which remains elusive. Here we report on transport…
We report the effect of Se substitution on the crystal structure and superconductivity of BiCh2-based (Ch: S, Se) layered compounds Eu0.5Ce0.5FBiS2-xSex (x = 0-1). Crystal structure analysis showed that both lattice constants, a and c,…
We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…
As implemented in the commercialized device modeling software, the four-state nonradiative multi-phonon model has attracted intensive attention in the past decade for describing the physics in negative bias temperature instability (NBTI)…
Bismuth selenide (Bi2Se3) is a prototypical three-dimensional topological insulator whose Dirac surface states have been extensively studied theoretically and experimentally. Surprisingly little, however, is known about the energetics and…
We show that a number of transport properties in topological insulator (TI) Bi2Se3 exhibit striking thickness-dependences over a range of up to five orders of thickness (3 nm - 170 \mu m). Volume carrier density decreased with thickness,…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
Magnetoresistance and Hall resistance measurements have been carried out in fastcooled single crystals of Bi2Se3-xTex (x: 0 to 2) in 4 to 300 K temperature range, under magnetic fields up to 15 T. The variation of resistivity with…
The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the…
We have investigated the optical properties of thin films of topological insulators Bi$_{2}$Te$_{3}$, Bi$_{2}$Se$_{3}$ and their alloys Bi$_2$(Te$_{1-x}$Se$_x$)$_3$ on BaF$_{2}$ substrates by a combination of infrared ellipsometry and…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…