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A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
We have performed electronic structure calculations to explore the band-gap dependence on polytypes for $sp^3$-bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and diamond. In this comprehensive study, we have found that…
Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
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…
Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…
Possible dimerization patterns and electronic structures in fullerene tubules as the one-dimensional pi-conjugated systems are studied with the extended Su-Schrieffer-Heeger model. We assume various lattice geometries, including helical and…
Semiconductor glasses exhibit many unique optical and electronic anomalies. We have put forth a semi-phenomenological scenario (J. Chem. Phys. 132, 044508 (2010)) in which several of these anomalies arise from deep midgap electronic states…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these…
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…
The trivalent alkali fullerides A$_3$C$_{60}$, where C$_{60}$ are a well established family of molecular superconductors. The electron pairing has s-wave symmetry and is due to standard electron-phonon coupling, in particular by Jahn-Teller…