Related papers: Electronic structure of molybdenene from first pri…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
The profiles of narrow lattice solitons are calculated analytically using perturbation analysis. A stability analysis shows that solitons centered at a lattice (potential) maximum are unstable, as they drift toward the nearest lattice…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
We have analyzed the electronic structure of half-metallic magnets based on first principles electronic structure calculations of a series of semi-Heusler alloys. The characteristic feature of the electronic structure of semi-Heusler…
We systematically explore the structural and electronic properties of twisted trilayer graphene systems. In general, these systems are characterized by two twist angles, which lead to two incommensurate moir\'{e} periods. We show that…
The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off--lattice model featuring spherocylinders with continuous…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
We propose an effective lattice Hamiltonian for monolayer MoS$_2$ in order to describe the low-energy band structure and investigate the effect of perpendicular electric and magnetic fields on its electronic structure. We derive a…
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…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
Full quantum-mechanical description of electrons moving in 3D structures with unidirectional periodic modulation subject to tilted magnetic fields requires an extensive numerical calculation. To understand magneto-oscillations in such…