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The detailed information of the electronic structure is the key for understanding the nature of charge density wave (CDW) order and its relationship with superconducting order in microscopic level. In this paper, we present high resolution…
A seemingly anomalous enhancement of electron mobility in strained silicon inversion layers at high sheet densities has exposed a conspicuous gap between device physics theory and experiment in recent years. We show that the root of this…
Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We compare different scenarios for the low temperature splitting of the zero-energy peak in the local density of states at (110) surfaces of d_{x^2-y^2}-wave superconductors, observed by Covington et al. (Phys.Rev.Lett.79 (1997), 277).…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
We present a novel method to measure transient photovoltage at nanointerfaces using ultrafast electron diffraction. In particular, we report our results on the photoinduced electronic excitations and their ensuing relaxations in a…
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Two-dimensional charge density wave (CDW) materials received much attention for high responsivity and broadband photodetection in recent years, due to their collective electron transport and narrow bandgap. However, the high dark current…
We present improved fits to our treatment of suppression of dielectronic recombination at intermediate densities. At low densities, most recombined excited states eventually decay to the ground state, and therefore the total dielectronic…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…
Previous work has demonstrated the existence of soliton defect states with charges +/- e/2 in the limits of zero and of infinite on-site Coulomb interactions in the one-dimensional (1D) quarter-filled band. For large but finite on-site…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their…
We show that the non-homogeneous charged layer distribution of the LaAlO 3 /SrT iO 3 heterostructure undergoing interface reconstruction is the density wave ground state of the well known anharmonic lattice model described by the…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
We present an X-ray diffraction study of the quasi-2D conductors a-(BEDTTTF)2MHg(SCN), with M=K and Rb. They exhibit a phase transition of the density wave type at TDW=8-10K and 12-13K respectively, evidenced by magnetoresistivity, specific…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We explore an efficient way to numerically evaluate the response of the surface stress of a metal to changes in its superficial charge density by analysis of the strain-dependence of the work function of the uncharged surface. As an…