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We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
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…
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…
The Kagome network is a unique platform in solid state physics that harbors a diversity of special electronic states due to its inherent band structure features comprising Dirac cones, van-Hove singularities, and flat bands. Some…
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…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
The electronic structure of double perovskite Pr2MnNiO6 is studied using core x-ray photoelectron spectroscopy and x-ray absorption spectroscopy. The 2p x-ray absorption spectra show that Mn and Ni are in 2+ and 4+ states respectively.…
Knowing the band structure of materials is one of the prerequisites to understand their properties. Therefore, especially in the last decades, angle-resolved photoemission spectroscopy (ARPES) has become a highly demanded experimental tool…
A number of interesting properties of graphene and graphite are postulated to derive from the peculiar bandstructure of graphene. This bandstructure consists of conical electron and hole pockets that meet at a single point in momentum (k)…
The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…
Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The…
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
Artificial complex-oxide heterostructures containing ultrathin buried layers grown along the pseudocubic [111] direction have been predicted to host a plethora of exotic quantum states arising from the graphene-like lattice geometry and the…
We investigate the electronic structure of graphene monolayers subjected to patterned dielectric superlattices. Through a quantum capacitance model approach, we simulate realistic devices capable of imposing periodic potentials on graphene.…
We have carried out detailed high resolution ARPES measurements and band structure calculations to study the electronic structure of CaMnSb$_{2}$. The observed Fermi surface mainly consists of one hole pocket around ${\Gamma}$ point and one…
The electronic structure of the A-type antiferromagnetic insulator LaMnO3 is investigated by the GW approximation. The band gap and spectrum are in a good agreement with experimental observation. The on-site/off-site dynamical screened…
The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…