相关论文: Electronic structure of GdN, and the influence of …
Electronic structure of the 3x3 ordered-phase of a silicon (Si) layer on Al(111) has been studied by angle resolved photoemission spectroscopy (ARPES) technique using synchrotron radiation and modeled by a trial atomic model. A closed Fermi…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
We use high-resolution angle resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of the charge density wave (CDW) system LaSb$_2$. This compound is among an interesting…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We theoretically investigate the physical properties of the magnetic van der Waals material GdGaI. Using first-principles calculations, we compute the phonon dispersion of GdGaI and show no imaginary phonons, suggesting that phonon-driven…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
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…
We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…
The electronic structure of a LaNiO$_3$ bilayer grown along the [111] direction and confined between insulating layers of LaAlO$_3$ is theoretically investigated using a combination of first principle calculations and effective…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic…
We study the boundary physics of bulk insulators by considering three coupled Hubbard chains in a linear confining potential. In the Hartree-Fock approximation, the ground state at and slightly off the particle-hole symmetric point remains…
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
We performed a detailed study of the intrinsic electronic structure of YRu2Si2 employing angleresolved photoemission spectroscopy (ARPES) and density-functional theory (DFT) based firstprinciples calculations. Electrical and magnetic…
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…