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To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
We study the phase diagram of the asymmetric Hubbard model (AHM), which is characterized by different values of the hopping for the two spin projections of a fermion or equivalently, two different orbitals. This model is expected to provide…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. The…
The $1D$ phase diagram of a model for correlated hopping of electrons in a lattice of Berry phase molecules is presented. Electrons hop in presence of an extra orbital degree of freedom at each site. This is mimicked as a spin-1 variable…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
The mechanism of high temperature superconductivity in the iron-based superconductors remains an outstanding issue in condensed matter physics. The electronic structure, in particular the Fermi surface topology, is considered to play an…
This work is aimed at numerically investigating the behavior of the Fermi energy in Strontium-doped Lanthanum Cuprate, using a numerical zero temperature elastic scattering cross-section procedure in the unitary collision regime. The main…
Our valence band photoelectron spectroscopic studies show a temperature dependent spectral weight transfer near the Fermi level in the Fe-based superconductor FeSe1-xTex. Using theoretical band structure calculations we have shown that the…
Semiconductor heterojunctions have gained significant attention for efficient optoelectronic devices owing to their unique interfaces and synergistic effects. Interaction between charge carriers with the heterojunction plays a crucial role…
We report photoemission experiments revealing the valence electron spectral function of Mn, Fe, Co and Ni atoms on the Ag(100) surface. The series of spectra shows splittings of higher energy features which decrease with the filling of the…
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using computational methods. The authors optimized moderately large…
We have investigated Au atomic contacts in H$_{2}$ and D$_{2}$ environment by conductance measurement and $dI/dV$ spectroscopy. A single H$_{2}$ or D$_{2}$ molecule was found to bridge Au electrodes. In the case of the Au/H$_{2}$/Au…
We have investigated the low-energy electronic structure of the heavy fermion superconductor CeCoIn5 by angle-resolved photoemission. We focus on the dispersion and the peak width of the prominent quasi-two-dimensional Fermi surface sheet…
We have investigated change in the electronic structures of atomically-controlled La$_{1-x}$Sr$_x$MnO$_3$ (LSMO) thin films as a function of hole-doping level ($x$) in terms of {\it in situ} photoemission spectroscopy (PES) and x-ray…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…