Related papers: Electronic structure of the c(4 x 2) reconstructed…
To get insight into the electronic properties of PrFe4P12 skutterudite, band electronic structure calculations, Total and Projected Density of States, Crystal Orbital Overlap Population and Mulliken Population Analysis were performed. The…
We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…
Topology is now securely established as a means to explore and classify electronic states in crystalline solids. This review provides a gentle but firm introduction to topological electronic band structure suitable for new researchers in…
On semiconductor growth surfaces, surface reconstructions appear. Estimation of the reconstructed structures is essential for understanding and controlling growth phenomena. In this study, the stability of a mixture of two different surface…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We study the electronic structure of multilayer graphene using a $\pi$-orbital continuum model with nearest-neighbor intralayer and interlayer tunneling. Using degenerate state perturbation theory, we show that the low-energy electronic…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
We present an electronic structure calculation of the valence band for some II--VI binary/ternary alloy interfaces. We use the empirical tight-binding method and the surface Green's function matching method. For the ternary alloys we use…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi$_2$Te$_4$, its electronic structure remains a topic under debates. Here we perform a thorough spectroscopic investigation into the…
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
We present an angle resolved photoemission study of the surface and bulk electronic structure of the single layer ruthenate Sr$_2$RuO$_4$. As the early studies of its electronic structure by photoemission and scanning tunneling microscopy…
We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
Magnetic van der Waals materials are an important building block to realize spintronic functionalities in heterostructures of two-dimensional (2D) materials. Yet, establishing their magnetic and electronic properties and the…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
The optical properties of the 2$\times$1 reconstruction of the diamond (111) surface are investigated. The electronic structure and optical properties of the surface are studied using a microscopic tight-binding approach. We calculate the…