Related papers: Jahn-Teller-like Distortion in a One-dimensional {…
Using {\it ab initio} density functional theory we explore the behavior of thin layers of metallic $d^4$ SrFeO$_3$ confined between the $d^0$ dielectric SrTiO$_3$ in a superlattice geometry. We find the presence of insulating SrTiO$_3$…
The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn-Teller effect due to its open-shell nature and undergoes…
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…
A generalization of the Anderson model that includes pseudo-Jahn-Teller impurity coupling is proposed to describe distortions of an endohedral impurity in a carbon nanotube. Treating the distortion within mean-field theory, spontaneous…
Materials hosting flat bands at the vicinity of the Fermi level promote exotic symmetry broken states. Common to many of these are van Hove singularities at saddle points of the dispersion or even higher-order van Hove singularities where…
We present a generalized theory for studying phase separation in blends of polymers containing dipoles on their backbone. The theory is used to construct co-existence curves and to study the effects of dipolar interactions on interfacial…
The effective Hamiltonian for the linear $E\otimes e$ Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal impurities. While in the Born-Oppenheimer approximation the…
Interlayer interactions perturb the electronic structure of two-dimensional materials and lead to new physical phenomena, such as van Hove singularities and Hofstadter's butterfly pattern. Silicene, the recently discovered two-dimensional…
We investigate competition between two phase transitions of the second kind induced by the self-attractive nonlinearity, viz., self-trapping of the leaky modes, and spontaneous symmetry breaking (SSB) of both fully trapped and leaky states.…
Using density-functional theory (DFT) and its extension to DFT+$U$, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently in thin films of SrCrO$_3$. The metal-insulator transition…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
We study a two dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions in the presence of quenched disorder using a recently developed Monte-Carlo technique. In the absence of disorder the…
The interplay between the band Jahn-Teller distortion and the superconductivity is studied for the system whose Fermi level lies in two-fold degenerate band. Assuming that the lattice distortion is coupled to the orbital electron density…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
It is demonstrated that under common conditions a molecular solid subject to Jahn-Teller interactions supports stable Q-ball-like non-topological solitons. Such solitons represent a localized lump of excess electric charge in periodic…
We study the quantum self-organization of interacting particles in one-dimensional(1D) many-body systems, modeled via Hubbard chains with short-range interactions between the particles. We show the emergence of 1D states with density-wave…
The quest for molecular structures exhibiting strong quantum interference effects in the transport setting has long been on the forefront of chemical research. Here, we establish theoretically that the unusual geometry of spiro-conjugated…
Structural distortion in a three-leg-ladder is studied in connection with Ludwigites, in particular the Fe and Co homometallic ones. Static impurities in t_{2g}-orbitals as infinite repulsion potentials randomly located in the…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We report a double-layer electronic system made of two closely-spaced but electrically isolated graphene monolayers sandwiched in boron nitride. For large carrier densities in one of the layers, the adjacent layer no longer exhibits a…