Related papers: Jahn-Teller-like Distortion in a One-dimensional {…
Polyvinylidene difluoride (PVDF) is a ferroelectric polymer characterized by negative strain along the direction of the applied electric field. However, the electromechanical response mechanism of PVDF remains unclear due to the complexity…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
We theoretically study the electronic band structure of isolated unpaired and paired dangling bonds (DB), DB wires and DB clusters on H:Si(100)-(2$\times$1) surface using Extended H\"uckel Theory (EHT) and report their effect on the Si band…
The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
A superstructure can elicit versatile new properties of materials by breaking their original geometrical symmetries. It is an important topic in the layered graphene-like two-dimensional transition-metal dichalcogenides (TMDs), but its…
1D van der Waals heterostructures (1D vdWH) were recently reported to be successfully synthesized. We perform molecular dynamics simulations to investigate the buckling behavior of a 1D vdWH composed of inner carbon nanotube, a middle boron…
Many typical nanoscale structures consist of dielectric nanoparticles with an inevitable oxide-generated coating around them. Depending on the fabrication techniques, these coatings may not be homogeneous, and their distortion can cause…
We investigate the structural and electronic reconstruction associated with the commensurate charge-density-wave (CCDW) phase in bulk and monolayer 1T-TaS2 using density functional theory (DFT) and Wannier-based tight-binding modeling.…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
Nonlinear Hall responses are a direct electrical probe of quantum geometry, but they are symmetry-forbidden in many pristine two-dimensional metals. We show that layer-selective magnetic proximity unlocks intrinsic linear and nonlinear Hall…
We present diagrammatic transport theory including self-consistent nonlinear enhancement and dissipation in the multiple scattering regime. Our model of Vollhardt-W\"olfle transport of photons is fit-parameter-free and raises the claim that…
The synthesis of one-dimensional van der Waals heterostructures was realized recently, which opens up new possibilities for prospective applications in electronics and optoelectronics. The even reduced dimension will enable novel properties…
Monolayer TaIrTe$_4$ has emerged as an attractive material platform to study intriguing phenomena related to topology and strong electron correlations. Recently, strong interactions have been demonstrated to induce strain and dielectric…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
Artificially constructed van der Waals heterostructures (vdWHs) provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics. Two methods for building vdWHs have been developed: stacking two-dimensional…
We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…
Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
We report a comprehensive study of electronic band structure for single-layer (SL) and bilayer (BL) RP-nickelates probed by in-situ HP X-ray absorption near edge spectroscopy (XANES). At ambient pressure (AP), the energy splitting delta_E…