Related papers: Electronic structure and self energies of randomly…
We have studied the bound states of the extra electron in a molecular wire, corresponding to the physical situation of the electron tunneling through the wire. Based on formalism of the scattering operator that accounts for many-electron…
The BCS results for the superconducting gap $\Delta$ and $T_C$ are obtained from a one-particle model. Superconductivity appears when the electronic energy gains of the band structure surpass the energy needed for atomic vibrations or…
We present an exact diagonalization study of the self-energy of the two-dimensional Hubbard model. To increase the range of available cluster sizes we use a corrected t-J model to compute approximate Greens functions for the Hubbard model.…
We investigate the electronic structure of a complex conventional superconductor, ZrB12 employing high resolution photoemission spectroscopy and ab initio band structure calculations. The experimental valence band spectra could be described…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
The energy of an Andreev bound state in a clean normal metal in contact with two superconductors disperses with the difference $\Delta \phi$ in the superconducting phase between the superconductors in much the same way as the energies of…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We analyze the deformations of the Fermi surface induced by electron-electron interactions in anisotropic two dimensional systems. We use perturbation theory to treat, on the same footing, the regular and singular regions of the Fermi…
Two-dimensional (2D) periodic electric modulations of a 2D electron gas split each Landau level into the well-known butterfly-type spectrum described by a Harper-type equation multiplied by an envelope function. This equation is slightly…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
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…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
The electronic structure near defects (such as impurities) in superconductors is explored using a new, fully self-consistent technique. This technique exploits the short-range nature of the impurity potential and the induced change in the…
We calculate the band structure of ultracold atoms located inside a laser-driven optical cavity. For parameters where the atom-cavity system exhibits bistability, the atomic band structure develops loop structures akin to the ones predicted…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…