Related papers: Electronic Structures in C60-Polymers (review)
Many-body interactions in monolayer transition-metal dichalcogenides are strongly affected by their unique band structure. We study these interactions by measuring the energy shift of neutral excitons (bound electron-hole pairs) in gated…
Recent angle-resolved photoemission spectroscopy measurements of Co-doped LiFeAs report a large and robust superconducting gap on the $\Gamma$-centered hole band that lies 8 meV below the Fermi level. We show that, unlike a conventional…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C$_{17}$Ge and C$_{16}$Ge. In the…
Heterostructures between topological insulators (TI) and magnetic insulators represent a pathway to realize the quantum anomalous Hall effect (QAHE). Using density functional theory based systematic screening and investigation of…
While many physical properties of graphene can be understood qualitatively on the basis of bare Dirac bands, there is specific evidence that electron-electron (EE) and electron-phonon (EP) interactions can also play an important role. We…
It is widely recognised that the effect of doping into a Mott insulator is complicated and unpredictable, as can be seen by examining the Hall coefficient in high $T_{\rm c}$ cuprates. The doping effect, including the electron-hole doping…
Superconductivity in graphite intercalated compounds has been studied for more than 40 years and it is still not fully understood, despite the recent progress and the discovery of relatively high Tc superconductivity in CaC6 and YbC6.…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
SmB$_6$, known to be a Kondo insulator, has received intense scrutiny in recent years due to its paradoxical experimental signatures: while some quantities show an insulating behavior, others point to a metallic state. This has led to the…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
The strong Coulomb interaction between massless Dirac fermions can drive a semimetal-insulator transition in single-layer graphene by dynamically generating an excitonic fermion gap. There is a critical interaction strength $\lambda_c$ that…
The effects of charge doping on the structural deformation and on the electronic structure of armchair single wall carbon nanotube (SWNT) bundles are investigated through first-principles calculations. In particular, we select a (6; 6) SWNT…
We theoretically study the effects of electron-electron interaction in twisted bilayer graphene in applied transverse dc electric field. When the twist angle is not very small, the electronic spectrum of the bilayer consists of four Dirac…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…
We study the energy structure and the transfer of an extra electron or hole along periodic polymers made of $N$ monomers, with a repetition unit made of $P$ monomers, using a Tight-Binding wire model, where a site is a monomer (e.g., in…