Related papers: Electronic Structure of Chromium Trihalides beyond…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
The eigenstates of an electron in the chiral two-dimensional electron gas (C2DEG) formed in an AB-stacked bilayer or an ABC-stacked trilayer graphene is a spinor with $4$ or $6$ components respectively. These components give the amplitude…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…
Using hybrid density functional calculations including spin-orbit coupling, we compute the strain evolution of the band structure of monolayer 1H-phase transition-metal dichalcogenides, MX$_2$ (M= Mo, W; X= S, Se, Te), emphasizing an…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
Vertical heterostructures combining different layered materials offer novel opportunities for applications and fundamental studies of collective behavior driven by inter-layer Coulomb coupling. Here we report heterostructures comprising a…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
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 crystallographic stacking order in multilayer graphene plays an important role in determining its electronic structure. In trilayer graphene, rhombohedral stacking (ABC) is particularly intriguing, exhibiting a flat band with an…
The electronic structure of (group-III) metal-monochalcogenide monolayers exhibits many unusual features. Some, such as the unusually distorted upper valence band dispersion we describe as a 'caldera', are primarily the result of purely…
Most transition-metal trihalides are dimorphic. The representative chromium-based triad, CrCl3, CrBr3, CrI3, is characterized by the low-temperature phase adopting the trigonal BiI3 type while the structure of the high-temperature phase is…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
To shed new light on the mechanism of superconductivity in sodium cobalt oxide bilayer-hydrate (BLH), we perform a density functional calculation with full structure optimization for BLH and its related nonsuperconducting phase, monolayer…
Moir\'e flatbands with high Chern numbers (C>1) offer opportunities to study the fractional quantum anomalous Hall effects that go beyond the Landau level paradigm with C=1, which remain unexplored yet. Here, we target the novel topological…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
We expand the quantum mechanical wavefunction in a complete set of square integrable orthonormal basis such that the matrix representation of the Hamiltonian operator is tridiagonal and symmetric. Consequently, the matrix wave equation…
We use a simple tight-binding (TB) model to study electronic properties of free graphene flakes. Valence electrons of triangular graphene flakes show a shell and supershell structure which follows an analytical expression derived from the…