Related papers: Electronic Ground State of Higher Acenes
Open-shell nanographenes provide a versatile platform to host unconventional magnetic states within their {\pi}-conjugated networks. Particularly appealing are graphene architectures that incorporate spatially separated radicals and tunable…
We theoretically examine the possible spin ordered states in zigzag graphene nanoribbon in a large supercell by the self-consistent mean field method as well as the first principle calculation. In addition to the well-known…
The competition between antiferromagnetic and spin-singlet ground states within quantum spin models and the 1/2-filled band Hubbard model has received intense scrutiny. Here we demonstrate a frustration-induced transition from N\'{e}el…
The mean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that…
The electronic structure of benzene in the presence of a high-intensity high-frequency circularly polarized laser supports a middle-of-the-ring electron localization. Here, the laser polarization coincides with the ring plane of benzene.…
We study a one-dimensional Bose system with repulsive delta-function interaction in the presence of an SU(2) intrinsic degree of freedom on the basis of the coordinate Bethe-ansatz. The ground state and the low-lying excitations are…
We show that monolayer graphene intrinsically hosts higher-order topological corner states, in which electrons are localized topologically at atomic sizes. The emergence of the topological corner states in graphene is due to a nontrivial…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We report the existence of zero energy surface states localized at zigzag edges of bilayer graphene. Working within the tight-binding approximation we derive the analytic solution for the wavefunctions of these peculiar surface states. It…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
The electronic shell structure of triangular, hexagonal and round graphene quantum dots (flakes) near the Fermi level has been studied using a tight-binding method. The results show that close to the Fermi level the shell structure of a…
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two…
We propose a new system where electron and hole states are electrostatically confined into a quantum ring in bilayer graphene. These structures can be created by tuning the gap of the graphene bilayer using nanostructured gates or by…
The crystallographic stacking order in multilayer graphene plays an important role in determining its electronic properties. It has been predicted that a rhombohedral (ABC) stacking displays a conducting surface state with flat electronic…
We study the low energy edge states of bilayer graphene in a strong perpendicular magnetic field. Several possible simple boundaries geometries related to zigzag edges are considered. Tight-binding calculations reveal three types of edge…
Exact ground state properties of antiferromagnetic Heisenberg spin rings with isotropic next neighbour interaction are presented for various numbers of spin sites and spin quantum numbers. Earlier work by Peierls, Marshall, Lieb, Schultz…
Zigzag graphene nanoribbons can have magnetic ground states with ferromagnetic, antiferromagnetic, or canted configurations, depending on carrier density. We show that an electric field directed across the ribbon alters the magnetic state,…
The ground state of the S=1/2 Heisenberg antiferromagnet on the pyrochlore lattice is theoretically investigated. Starting from the limit of isolated tetrahedra, I include interactions between the tetrahedra and obtain an effective model…
Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption…