Related papers: Bismuth iron garnet: ab initio study of electronic…
Magnetite (Fe$_{3}$O$_{4}$) is a mixed valent system where electronic conductivity occurs on the B-site (octahedral) iron sublattice of the spinel structure. Below $T_{V}=122$ K, a metal-insulator transition occurs which is argued to arise…
We report on an {\em ab-initio} study of giant magnetoresistance (GMR) and current-induced-torques (CITs) in Cr/Au multilayers that is based on non-equilibrium Green's functions and spin density functional theory. We find substantial GMR…
We have studied helicity dependent photocurrent (HDP) in Bi-based Dirac semimetal thin films. HDP increases with film thickness before it saturates, changes its sign when the majority carrier type is changed from electrons to holes and…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…
The rich variety of iron-based superconductors and their complex electronic structure lead to a wide range of possibilities for gap symmetry and pairing components. Here we solve in the 2-Fe Brillouin zone the full frequency-dependent…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Among numerous hypotheses, recently proposed to explain superconductivity in iron-based superconductors [1-9], many consider Fermi surface (FS) nesting [2, 4, 8, 10] and dimensionality [4, 9] as important contributors. Precise determination…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong…
Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
Using muon-spin rotation the pressure-induced superconductivity in the Bi-III phase of elemental Bismuth (transition temperature $T_{\rm c}\simeq7.05$ K) was investigated. The Ginzburg-Landau parameter $\kappa=\lambda/\xi=30(6)$ ($\lambda$…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
Antiferromagnets and compensated ferrimagnets offer opportunities to investigate spin dynamics in the 'terahertz gap' because their resonance modes lie in the 0.3 THz to 3 THz range. Despite some inherent advantages when compared to…
Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…
The electronic structure of Bernal-stacked graphite subject to tilted magnetic fields has been investigated using infrared magneto-transmission experiments. With the increasing in-plane component of the magnetic field B, we observe…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
We performed density functional calculations for ultra-thin bismuth surface alloys: surface alloys of bismuth and face-centered cubic metals Bi/$M$(111)-$(\sqrt{3}\times\sqrt{3})R30\deg$ ($M$=Cu, Ag, Au, Ni, Co, and Fe). Our calculated…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was…