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In twisted h-BN/graphene heterostructures, the complex electronic properties of the fast-traveling electron gas in graphene are usually considered to be fully revealed. However, the randomly twisted heterostructures may also have unexpected…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
The experimental control over the twist angle in twisted bilayer graphene has not been reported and its realistic structure is most likely incommensurate. In this paper, we develop a tight-binding virtual crystal approximation theory to…
We investigate the electronic and magnetic structures of two-dimensional transition metal tri-chalcogenide CrSiTe$_{3}$ and CrGeTe$_{3}$ materials by carrying out first-principles calculations. The single-layer CrSiTe$_3$ and CrGeTe$_3$ are…
The results of investigations of intercalated compounds Cr_xTiSe_2 and Co_xTiSe_2 by X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES) are presented. The data obtained are compared with theoretical results of…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Time Dependent Density Functional Theory (TDDFT) calculations have been used to understand the excited state properties of "modified-chlorophyll" f ('Chlide' f), Chlide a, Chlide b and axial ligated (with Imidazole, H2O, CH3OH, CH3COOH,…
In this review, we provide an in-depth description of the physics of monolayer and bilayer graphene from a theorist's perspective. We discuss the physical properties of graphene in an external magnetic field, reflecting the chiral nature of…
Photoemission, from core levels and valence band, and low-energy electron diffraction (LEED) have been employed to investigate the electronic and structural properties of novel graphene-ferromagnetic (G-FM) systems,obtained by intercalation…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
Excited-state self-energy effects in the electronic structure of Cu, a prototype weakly correlated system containing states with different degrees of localization, are investigated with emphasis on the unoccupied states up to 40 eV above…
Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…
The crystallographic stacking order in multilayer graphene plays an important role in determining its electronic properties. It has been predicted that a rhombohedral (ABC) stacking displays a conducting surface state with flat electronic…
The electronic band structure of ABC-stacked multilayer graphene is studied within an effective mass approximation. The electron and hole bands touching at zero energy support chiral quasiparticles characterized by Berry's phase N pi for…
We introduce twisted trilayer graphene (tTLG) with two independent twist angles as an ideal system for the precise tuning of the electronic interlayer coupling to maximize the effect of correlated behaviors. As established by experiment and…
Monolayer TaIrTe$_4$ has emerged as an attractive material platform to study intriguing phenomena related to topology and strong electron correlations. Recently, strong interactions have been demonstrated to induce strain and dielectric…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham…
We present comprehensive theoretical studies on the lattice relaxation and the electronic structures in general non-symemtric twisted trilayer graphenes. By using an effective continuum model, we show that the relaxed lattice structure…