Related papers: Electronic structure of molybdenene from first pri…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
Using density functional theory, we study the lattice dynamical properties of magnetite (Fe$_3$O$_4$) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and phonon density of states…
The lattice dynamics of the metallic tin {\beta} and {\gamma} polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the…
Graphene antidot lattices have recently been proposed as a new breed of graphene-based superlattice structures. We study electronic properties of triangular antidot lattices, with emphasis on the occurrence of dispersionless (flat) bands…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
Equilateral triangle-shaped graphene nanoislands with a lateral dimension of $n$ benzene rings are known as $[n]$triangulenes. Individual $[n]$triangulenes are open-shell molecules, with single-particle electronic spectra that host $n-1$…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…