Related papers: Electronic structure study of vanadium spinels by …

The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…

The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of…

CdIn2S4 thiospinel was studied by means of the first principles calculations in both generalized gradient and local density approximations (GGA and LDA). The structural, electronic, optical and elastic properties were calculated in the…

An \textit{ab initio} electronic structure calculation based on the generalized gradient approximation in the density functional theory is carried out to study the basic electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$. We find…

We assess the potential of the ferrimagnetic spinel ferrites CoFe2O4 and NiFe2O4 to act as spin filtering barriers in magnetic tunnel junctions. Our study is based on the electronic structure calculated by means of first-principles density…

Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…

By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…

Capturing the non-collinear magnetic ground state of the spinel vanadates AV$_2$O$_4$ (A= Mn, Fe and Co) remains an outstanding challenge for state-of-the-art ab-initio methods. We demonstrate that both the non-collinear spin texture, as…

The lacunar spinel GeV4S8 undergoes orbital and ferroelectric ordering at the Jahn-Teller transition around 30 K and exhibits antiferromagnetic order below about 14 K. In addition to this orbitally driven ferroelectricity, lacunar spinels…

A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion,…

The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…

Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations,…

On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…

We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2$\times$2 graphene supercell…

The electronic structure of the first reported heavy fermion compound without f-electrons LiV_2O_4 was studied by an ab-initio calculation method. In the result of the trigonal splitting and d-d Coulomb interaction one electron of the…

Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…

We report measurements of the spin susceptibility and the electron effective mass for two-dimensional electrons confined at the interfaces of MgxZn1-xO/ZnO single heterostructures (x = 0.05, 0.08, and 0.11), grown by molecular-beam epitaxy…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

Using density functional theory (DFT) calculations and state-of-the-art many-body perturbation theory, we investigate the electronic and optical properties of the inverse spinel CoFe$_{2}$O$_{4}$, a common anode material for photocatalytic…

We employ the multi-orbital dynamical mean-field theory to examine the ground state of a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) at four electrons per site. We demonstrate that the interplay between the…