Related papers: Structural, vibrational and quasiparticle properti…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle interactions between d and f states that cannot be reproduced…
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…
A transformation between the magnetically ordered CeCoGe$_3$ and heavy fermion CeFeGe$_3$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo$_{1-x}$Fe$_x$Ge$_3$ series is of…
We present a theoretical study of dispersion of states which form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varying within the…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. ${\beta}$-Ga$_2$O$_3$ and rutile GeO$_2$…
The results of photoconduction study of the Peierls conductors are reviewed. The studied materials are quasi-one-dimensional conductors with the charge-density wave: K$_{0.3}$MoO$_3$, both monoclinic and orthorhombic TaS$_3$ and also a…
The recently introduced approach, combining the parameter-free Armiento-K\"{u}mmel generalized gradient approximation exchange functional with the nonseparable gradient approximation Minnesota correlation functional, was used to calculate…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations, we systematically studied the electronic band structure of Mn$_3$Ge in the vicinity of the Fermi level. We observe several bands…
The band structure, intra- and interband scattering processes of the electrons at the surface of a bismuth-bilayer on Bi$_2$Se$_3$ have been experimentally investigated by low-temperature Fourier-transform scanning tunneling spectroscopy.…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
The motion of electron wave packets in the Dirac semimetals A$_3$Bi (A=Na,K,Rb) is studied in a semiclassical approximation. Because of the two-fold degeneracy of the Dirac points and a momentum-dependent gap term in the low-energy…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…
We report a topological semimetal W2As3 with a space group C2/m. Based on the first-principles calculations, band crossings are partially gapped when spin-orbit coupling is included. The Z2 indices at the electron filling are [1;111],…
Currently, topological semimetals are being actively investigated from both theoretical and experimental perspectives due to their unique physical properties, including topologically protected states, large magnetoresistivity, and high…
Layered narrow band gap semiconductor Bi2Se3 is composed of heavy elements with strong spin-orbital coupling (SOC), which has been identified both as a good candidate of thermoelectric material of high thermoelectric figure-of-merit (ZT)…
We study properties of some known trial wavefunctions in bilayer quantum Hall systems at the total filling factor $ \nu_{T}=1 $. In particular, we find that the properties of a meron wavefunction and a natural "quasi-hole" wave function are…