Related papers: Exe.py: Ab initio fine structure parameters for tr…
The Jahn-Teller model with $E\otimes\beta$ electron-phonon coupling and local (Hubbard-like) Coulomb interaction is considered to describe a lattice system with two orbitals per site at half filling. Starting from a state with one electron…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
The electronic structure and magnetic properties of disordered Fe$_{x}$Pd$_{100-x}$ alloys $(50 < x < 85)$ are investigated in the framework of density functional theory using the full potential local orbital method (FPLO). Disorder is…
Triangular symmetric molecules with mirror symmetry perpendicular to the 3-fold axis are forbidden to have a fixed electrical dipole moment. However, if the ground state is orbitally degenerate and lacks inversion symmetry, then a…
A model interaction is proposed in which pairing is caused by a non-local Jahn-Teller (JT) -like instability due to the coupling between planar O states and knot equal to 0 phonons. Apart from pairing, the interaction is found to naturally…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
We study a multiorbital Hubbard model coupled to local Jahn-Teller phonons to investigate the superconducting state realized in fullerides. A weak-coupling approach is employed in combination with a local self-energy approximation. In…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
We introduce an effective model for $e_g$ electrons to describe quasi-two-dimensional layered La$_{2-x}$Sr$_{x}$NiO$_4$ nickelates and study it using correlated wave functions on $8 \times 8 $ and $6 \times 6 $ clusters. The effective…
Spin defects in diamond serve as powerful building blocks for quantum technologies, especially for applications in quantum sensing and quantum networking. Electron-nuclear defects formed in the environment of optically active spins, such as…
The "standard" theory of a normal metal consists of an effective electron band which interacts with phonons and impurities. The effects due to the electron-phonon interaction are often delineated within the Migdal approximation; the…
The Jahn-Teller distortion and the resulting orbital order usually cause some fascinating correlated electronic behaviors, and generally lead to antiferromagnetism in perovskite bulks. Here we demonstrate that the Jahn-Teller distortion…
The ethynyl radical cation, CCH$^+$ ($^3\Pi$), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the presence of a low-lying $^3\Sigma^-$ state, which induces…
The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP$_2$S$_6$ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP$_2$S$_6$ is created,…
In quantum dot circuits, screening electron clouds in strongly-coupled leads will hybridize with the states of the artificial atom. Using a three-terminal geometry, we directly probe the atomic structure of a quantum dot with Kondo…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
High-entropy alloys (HEAs) are exceptional candidates for radiation-resistant materials due to their complex local chemical environment and slow defect migration. Despite commonly overlooked, electronic effects on defects evolution in…
We investigated the electronic properties of epitaxially stabilized perovskite SrIrO3 and demonstrated the effective strain-control on its electronic structure. Comprehensive transport measurements showed that the strong spin-orbit coupling…