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Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular density-functional perturbation theory, provide a way to study…
Using density matrix renormalization group calculations, ground state properties of the spin-1 Heisenberg chain with exchange and single-ion anisotropies in an external field are studied. Our findings confirm and refine recent results by…
The (Ca,R)FeAs2 (R=La,Pr and etc.) superconductors with a signature of superconductivity transition above 40 K possess a new kind of block layers that consist of zig-zag As chains. In this paper, we report the electronic structure of the…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
A combined experimental and theoretical study of very-low-energy electron diffraction at the (0001) surface of 2H-NbSe2 is presented. Electron transmission spectra have been measured for energies up to 50 eV above the Fermi level with k||…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
There has been a long-standing debate about the mechanism of the unusual superconductivity in alkali-intercalated fulleride superconductors. In this work, using high-resolution angle-resolved photoemission spectroscopy, we systematically…
The one-dimensional Hubbard model with different on-site interactions is investigated by renormalization group technique. In the case of a 1/4-filled band the dynamical nonequivalence of sites leads to the appearance of Umklapp processes in…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
The band structure and the Fermi surface of the recently discovered superconductor (EMIM)$_x$FeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
The newly observed ($\sqrt3$$\times$$\sqrt3$) surface reconstruction in heteroepitaxial Si(111) thin films on metal substrates is widely considered as a promising platform to realize 2D Dirac and topological states, yet its formation…
Two-dimensional electron gases (2DEGs) in oxides show great potential for discovering new physical phenomena and at the same time hold promise for electronic applications. In this work we use angle resolved photoemission to determine the…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…