Related papers: Electronic Ground State of Higher Acenes
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
Application of a perpendicular magnetic field to charge neutral graphene is expected to result in a variety of broken symmetry phases, including antiferromagnetic, canted and ferromagnetic. All these phases open a gap in bulk but have very…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
We present a comprehensive and rigorous analysis of the lowest energy configurations (LECs) of classical spin polygons characterized by arbitrary couplings between neighboring spin sites. Our study shows that these ground states exhibit…
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties…
We report quadruple configuration interaction calculations within the extended Pariser$-$Parr$-$Pople Hamiltonian on the excited states of aggregates of polyenes, crystalline acenes, and covalently linked dimers of acene molecules. We…
Ab initio electronic structure calculations based on gradient corrected density functional theory were performed on a class of novel quaternary compounds AgPb$_{m}SbTe$_{2+m}$, which were found to be excellent high temperature…
When twisted to angles near 1{\deg}, graphene multilayers provide a new window on electron correlation physics by hosting gate-tuneable strongly-correlated states, including insulators, superconductors, and unusual magnets. Here we report…
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…
We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have found that the ground state of hydrocarbon-based superconductors…
We solve the quantum-mechanical antiferromagnetic Heisenberg model with spins positioned on vertices of the truncated icosahedron using the density-matrix renormalization group (DMRG). This describes magnetic properties of the undoped…
We have investigated electrically-active magnetic excitations (electromagnons) in perovskite manganites with the $E$-type (up-up-down-down) spin structure by terahertz spectroscopy. Eu$_{1-x}$Y$_x$MnO$_3$ (0.1$\le x\le$1) and…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
Due to nonzero intrinsic spin-orbit interaction in buckled honeycomb crystal structures, silicene and germanene exhibit interesting topological properties, and are therefore candidates for the realization of the quantum spin Hall effect. We…
The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The…
The biphenylene network (BPN) has a unique two-dimensional atomic structure, where hexagonal unit cells are arranged on a square lattice. Inspired by such a BPN structure, we design a counterpart in the fashion of photonic crystals (PhCs),…
Beginning with the early work of Clar et al. in 1955, zethrenes and their laterally-extended homologues, super-zethrenes, have been intensively studied in the solution phase, and are widely investigated as optical and charge transport…
The tight-binding method is employed to investigate the effects of three typical in-plane electric fields on the electronic structure of a triangular zigzag graphene quantum dot. The calculation shows that the single-electron eigenstates…