Related papers: A period-doubled structure for the 90-degree parti…
The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
We have studied multi-Dirac/Weyl systems with arbitrary topological charge n in the presence of a lattice of local magnetic moments. To do so, we propose a multi-Dirac/Weyl Kondo lattice model which is analyzed through a mean-field approach…
Quantum two-level systems (TLSs) intrinsic to glasses induce decoherence in many modern quantum devices, such as superconducting qubits. Although the low-temperature physics of these TLSs is usually well-explained by a phenomenological…
The structure of the $(\sqrt{31}\times \sqrt{31})R\pm9^\circ$ reconstructed phase on sapphire (0001) surface is investigated by means of a simulation based on the energy minimization. The interaction between Al adatoms is described with the…
Two phenomena have been recently observed in high-mobility Si MOS structures: (1) strong enhancement of the metallic conduction at low temperatures, T < 2K, and (2) the scaling behavior of the temperature and electric field dependences of…
The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 \%$, it is shown that this…
An experimental study of the electronic structure of copper intercalated titanium dichalcogenides in a wide range of copper concentrations (x = 0.05 - 0.6) using the x-rays photoemission spectroscopy, resonant photoemission and x-rays…
We consider the vestigial phase with broken time-reversal symmetry above the superconducting transition temperature of a two-component superconductor in two spatial dimensions. We show that, in contrast to 3D, a vestigial phase is in…
Experimental and theoretical studies of the unoccupied electronic structure of CaCu2O3 single crystals have been performed using polarization-dependent x-ray absorption spectroscopy and band structure calculations. The measured hole…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
Quantum two-level systems (TLSs) are present in the materials of qubits and are considered defects because they limit qubit coherence. For superconducting qubits, the quintessential Josephson junction barrier is made of amorphous alumina,…
Positron lifetime spectroscopy was used to study native vacancy defects in semi-insulating silicon carbide. The material is shown to contain (i) vacancy clusters consisting of 4--5 missing atoms and (ii) Si vacancy related negatively…
We demonstrate the emergence of superconductivity in pseudo-binary silicide SrNixSi2-x. The compound exhibits a structural phase transition from the cubic SrSi2-type structure (P4132) to the hexagonal AlB2-type structure (P6/mmm) upon…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
Smectic liquid crystals are charcterized by layers that have a preferred uniform spacing and vanishing curvature in their ground state. Dislocations in the smectics play an important role in phase nucleation, layer reorientation, and…