Related papers: Nitrogen based magnetic semiconductors
We present theoretical evidence, based on total-energy first-principles calculations, of the existence of spin-polarized states well localized at and extended along the edges of bare zigzag boron nitride nanoribbons. Our calculations…
We analyze a system composed of itinerant electrons and localized spins with on-site interactions representing the Hund's first rule. Properties of the system are studied rigorously on the infinite square lattice but the configurational…
Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…
Guided by the internal-reference rule and the known band offsets in III-V and II-VI diluted magnetic semiconductors, we discuss the feasibility of obtaining p-type conductivity, required for the carrier-induced ferromagnetism, as well as…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
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…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic…
In this work, we investigate the microscopic origin of magnetism in $\mathrm{SrCoO_3}$ by incorporating electronic correlations within the dynamical mean-field theory (DMFT) framework. We note a remarkable agreement of the calculated…
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively.…
We present results of GGA+U calculations for the "d^0 magnet" RbO_2, where magnetic properties are due to partially filled oxygen p orbitals. We show that on-site interactions on the oxygen sites lead to a strong tendency towards the…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
The magnetic properties of zig-zag graphene nanoflakes (ZGNF) are investigated within the framework of the dynamical mean-field theory. At half-filling and for realistic values of the local interaction, the ZGNF is in a fully compensated…
Mott physics is characterized by an interaction-driven metal-to-insulator transition in a partially filled band. In the resulting insulating state, antiferromagnetic orders of the local moments typically develop, but in rare situations no…
The interplay between itinerant electrons and local magnetic moments in quantum materials brings about rich and fascinating phenomena and stimulates various developments in the theoretical framework. In this work, thermodynamic, electric…
Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using…
We have investigated magneto-transport properties in a single crystal of pyrochore-type Nd2Ir2O7. The metallic conduction is observed on the antiferromagnetic domain walls of the all-in all-out type Ir-5d moment ordered insulating bulk…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
The electrical and magnetic properties of p-type cubic (Ga,Mn)N thin films grown by plasma-assisted molecular beam epitaxy are reported. Hole concentrations in excess of 1018 cm-3 at room temperature are observed. Activated behaviour is…
We discuss the properties of semiconducting bulk ZnO when substituted with the magnetic transition metal ions Mn and Co, with substituent fraction ranging from $x$ = 0.02 to $x$ = 0.15. The magnetic properties were measured as a function of…