Related papers: Jahn-Teller-like Distortion in a One-dimensional {…
Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
Possible dimerization patterns and electronic structures in fullerene tubules as the \pi-conjugated systems are studied with the extended Su-Schrieffer- Heeger model. We assume various lattice geometries, including helical and nonhelical…
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…
Recently, square-net materials have attracted lots of attention for the Dirac semimetal phase with negligible spin-orbit coupling (SOC) gap, e.g. ZrSiS/LaSbTe and CaMnSb$_2$. In this paper, we demonstrate that the Jahn-Teller effect…
Analysis of the intriguing physical properties of the dodecaborides, $R$B$_{12}$, requires accurate data on their crystal structure. We show that a simple cubic model fits well with the atomic positions in the unit cell but cannot explain…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…
Identifying and understanding the mechanisms behind strong phonon-phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to…
Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…
Franckeite is a naturally occurring layered mineral with a structure composed of alternating stacks of SnS2-like and PbS-like layers. Although this superlattice is composed of a sequence of isotropic two-dimensional layers, it exhibits a…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
We investigate atomic and electronic structures of the intriguing low temperature phase of IrTe2 using high-resolution scanning tunneling microscopy and spectroscopy. We confirm various stripe superstructures such as $\times$3, $\times$5,…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
We study the spontaneous symmetry breaking (SSB) of a superfluid Bose-Fermi (BF) mixture in a double-well potential (DWP). The mixture is described by the Gross-Pitaevskii equation (GPE) for the bosons, coupled to an equation for the order…
Anomalous Hall effect (AHE), occurring in materials with broken time-reversal symmetry, epitomizes the intricate interplay between magnetic order and orbital motions of electrons[1-4]. In two dimensional (2D) systems, AHE is always coupled…
First-principles density functional theory methods are used to investigate the structure, energetics, and vibrational motions of the neutral vacancy defect in diamond. The measured optical absorption spectrum demonstrates that the…
Due to their great potential in electronics, optoelectronics and piezoelectronics, Janus transition metal dichalcogenide (TMD) monolayers have attracted increasing research interest, the MoSSe of which with sandwiched S-Mo-Se structure has…