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Triple-component fermions are pseudospin-1 quasiparticles hosted by certain three-band semimetals in the vicinity of their band-touching nodes [Phys. Rev. B {\bf 100}, 235201 (2019)]. The excitations comprise of a flat band and two…
In transition metal dichalcogenides the spin-orbit interaction affects differently the conduction and valence band energies as functions of $k$ and the band gap is large. Consequently, when a perpendicular magnetic field $B$ is applied the…
We propose diatomic molecules built from gold and carbon-group atoms as promising candidates for optical cycling and precision measurements. We show that this class of molecules (AuX, X = C, Si, Ge, Sn, Pb) features laser-accessible…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…
Experiments using a mechanically-controlled break junction and calculations based on density functional theory demonstrate a new magic ratio rule (MRR),which captures the contribution of connectivity to the electrical conductance of…
Ferroelectric $\pi$-stacked molecular wires for solar cell applications are theoretically designed, in such a way that their energy gaps fall within visible and infrared range of the Sun radiation. Band engineering is tailored by a…
Electron transport properties of a biphenyl molecule are studied based on the Green's function formalism. The molecule is sandwiched between two metallic electrodes, where each benzene ring is threaded by a magnetic flux $\phi$. The results…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
Electron and hole separate-path transport is theoretically found in the pi-stacked organic layers and columns. This effect might be a solution for the charge recombination problem. The building molecules, named…
Electronic band structures for Ba$_{6}$Ge$_{25}$ and Ba$_{4}$Na$_{2}$Ge$_{25}$ clathrates are calculated using linear muffin-tin orbital method within the local density approximation. It is found that barium states strongly contribute to…
Two-dimensional polymers (2DPs) and their layer-stacked covalent organic frameworks (2D COFs) offer modular, atomically precise platforms for organic optoelectronics, yet their photoconductive responses remain fundamentally constrained by…
Spin-dependent electronic transport through multiferroic Co/PbTiO$_{3}$/Co tunnel junctions is studied theoretically. Conductances calculated within the Landauer-B\"uttiker formalism yield both a large tunnel magnetoresistance (TMR) and a…
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical…
A strategy to enhance d-wave superconducting correlations is proposed based on our numerical study for correlated electron models for high-Tc cuprates. We observe that the pairing is enhanced when the single-electron level around (pi,0) is…
Proximity effect facilitates the penetration of Cooper pairs that permits superconductivity in normal metal, offerring a promising approach to turn heterogeneous materials into superconducting and develop exceptional quantum phenomena.…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…
Some topological insulators become superconducting when doped with Cu and Pd. Superconductivity in a non-superconductor may be induced by proximity effect: i.e. Contacting a non-superconductor with a superconductor. The superconducting…