Related papers: Transition Metal and Vacancy Defect Complexes in P…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Doping of the graphene lattice with transition metal atoms resulting in high magnetic anisotropy energy (MAE) is an important goal of materials research owing to its potential application in spintronics. In this article, by using…
Since the inevitability in experimental synthesis, defects show great importance to many materials. They will deeply regulate the properties of the materials, and then affect the further applications. Thus, exploring the effects of defects…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The mechanism behind fast intersystem crossing in transition-metal complexes is shown to be a result of the dephasing of the photoexcited state to the phonon continuum of a different state with a significantly different transition…
Two-dimensional dilute magnetic semiconductors can provide fundamental insights in the very nature of magnetic orders and their manipulation through electron and hole doping. Despite the fundamental physics, due to the large charge density…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
Defect engineering of two-dimensional materials routinely produces local magnetic moments, yet itinerant half-metallic ferromagnetism remains elusive -- experiments frequently yield paramagnetic insulators. We resolve this paradox for…
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row…
Phosphorene is a novel two-dimensional material that can be isolated through mechanical exfoliation from layered black phosphorus, but unlike graphene and silicene, monolayer phosphorene has a large band gap. It was thus unsuspected to…
Exploring an upper limit of magnetic anisotropy in two-dimensional materials, such as graphene and transition metal dichalcogenides, is at the heart of spintronics research. Herein, an atomic-scale perpendicular magnetic anisotropy up to an…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDCs) are promising memristive materials for neuromorphic computing systems as they could solve the problem of the excessively high energy consumption of conventional von…
We have studied corrections to conductivity due to the coherent backscattering in low-disordered two-dimensional electron systems in silicon for a range of electron densities including the vicinity of the metal-insulator transition, where…