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The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to…
Electron pairing in one-dimensional binary Hubbard chains is studied for different values of the band-filling using the Density Matrix Renormalization Group method. The systems consist of linear arrays of sites with two types of on-site…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption site is energetically favored with respect to the atop site,…
We have investigated the electronic states in quasi one dimensional (1D) CuO chains by microprobe Angle Resolved Photoemission Spectroscopy. We find that the quasiparticle Fermi surface consists of six disconnected segments, consistent with…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
High resolution angle-resolved photoemission spectroscopy (ARPES) measurements are carried out on CaKFe$_4$As$_4$, KCa$_2$Fe$_4$As$_4$F$_2$ and (Ba$_{0.6}$K$_{0.4}$)Fe$_2$As$_2$ superconductors. Clear evidence of band folding between the…
Recent models of the decay out of superdeformed bands can broadly be divided into two categories. One approach is based on the similarity between the tunneling process involved in the decay and that involved in the fusion of heavy ions, and…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index…
It has been debated whether the experimentally-identified superdeformed rotational band in $^{40}$Ar [E. Ideguchi, et al., Phys. Lett. B 686 (2010) 18] has an axially or triaxially deformed shape. Projected shell model calculations with…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
We present a detailed electronic structure study of the non-centrosymmetric superconductor BiPd based on our angle resolved photoemission spectroscopy (ARPES) measurements and Density Functional Theory (DFT) based calculations. We observe a…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…