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Polycyclic hydrocarbons have received great attention due to their potential role in organic electronics and, for open-shell systems with unpaired electron densities, in spintronics and da-ta storage. However, the intrinsic instability of…
We consider light scattering by a coated magneto-plasmonic nanoparticle (MPNP) with a Kerr-type nonlinear plasmonic shell and a magneto-optic core. Such structure features two plasmon dipole modes, associated with electronic oscillations on…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…
In the present work, we have done a comprehensive study of low-lying energy spectrum for oxygen and fluorine chains using $ab~initio$ no core shell model. We have used inside nonlocal outside Yukawa (INOY) potential, which is a two body…
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…
Hybrid organic/inorganic interfaces have been widely reported to host emergent properties that go beyond those of their single constituents. Coupling molecules to the recently discovered topological insulators, which possess a linearly…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
The charge susceptibility of twisted bilayer graphene is investigated in the Dirac cone, respectively random-phase approximation. For small enough twist angles $\theta\lesssim 2^\circ$ we find weakly Landau damped interband plasmons, i.~e.,…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
The magnetic properties of black phosphorene nanoribbons are investigated using static and dynamical mean-field theory. Besides confirming the existence of ferromagnetic/antiferromagnetic edge magnetism, our detailed calculations using…
We study theoretically the fluoro-nickelate series $A$NiF$_2$ ($A=$ Li, Na, K, Rb, Cs) in the tetragonal $P4/mmm$ infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band…
We investigate the mechanical properties of bilayers of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine in the gel phase by using peak force tapping with quantitative nanomechanical mapping. We study both dry and aqueous bilayers and liposomes…
Obstructed atomic insulator is recently proposed as an unconventional material, in which electric charge centers localized at sites away from the atoms. A half-filling surface state would emerge at specific interfaces cutting through these…
We consider nanoflakes of van der Waals ferrielectric CuInP$_2$S$_6$ covered by an ionic surface charge and reveal the appearance of polar states with relatively high polarization ~5 microC/cm$^2$ and stored free charge ~10 microC/cm$%2$,…
The diverse steady-state spectroscopic properties of poly(di-n-octylfluorene) are addressed from a molecular-level perspective. Modeling of representative oligomers support the experimental observation of at least three distinguishable…