Related papers: Electronic Ground State of Higher Acenes

The present study explores the edge states in a finite-width graphene ribbon and a semi-infinite geometry subject to a perpendicular magnetic field and an in-plane electric field, applied perpendicular to a zigzag edge. To accomplish this,…

Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…

Theoretical study of mutual orientation of fullerene $C_{60}$ molecule atom spins is presented in this work. Spin-spin interaction was described by Habbard's model. Existence of antiferromagnetic sturcture of spin sub-system in ground state…

The electronic structure of iron pnictides is topologically nontrivial, leading to the appearance of Dirac cones in the band structure for the antiferromagnetic phase. Motivated by the analogy with Dirac cones in graphene, we explore the…

Half-Heusler compounds are a class of materials with great potential for the study of distinct electronic states. In this work, we investigate, from first-principles, the possibility of hinge modes in closely related topological phases that…

By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…

We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…

In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…

The significant electron-electron interactions that characterize the {\pi}-electrons of graphene nanoribbons (GNRs) necessitate going beyond one-electron tight-binding description. Existing theories of electron-electron interactions in GNRs…

The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…

We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…

We study a many-body ground state of graphene in perpendicular magnetic fields. Chiral symmetry in graphene enables us to determine the many-body ground state, which turns out to be a doubly degenerate chiral condensate for the half-filled…

This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface…

We present a novel ground state that explain the continuous modulated charge diagonal order recently observed in manganese oxides, at hole densities $x$ larger than one half. In this diagonal phase the charge is modulated with a predominant…

Graphene nanoribbons with zigzag terminated edges have a magnetic ground state characterized by edge ferromagnetism and antiferromagnetic inter edge coupling. This broken symmetry state is degenerate in the spin orientation and we show…

N\'eel ordered antiferromagnets exhibit two-mode squeezing such that their ground state is a nonclassical superposition of magnon Fock states. Here we theoretically demonstrate that antiferromagnets can couple to spin qubits via direct…

We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…

Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…

Several years back Angliker et al [Chem. Phys. Lett. 1982, 87, 208] predicted nonacene to be the first linear acene with the triplet state $1^{3}B_{2u}$ as the ground state, instead of the singlet $1^{1}A_{g}$ state. However, contrary to…

The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the…