相关论文: Electronic structure study of vanadium spinels by …

We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…

Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl$_2$ and OsOCl$_2$ with $d^4$ electronic configurations. Different from a previous study…

This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…

Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…

Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…

Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…

The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band…

The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

LiV$_2$O$_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in…

Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…

In this paper, the electrical and spin properties of mono- and bilayer HfSSe in the presence of a vertical electric field are studied. The density functional theory is used to investigate their properties. Fifteen different stacking orders…

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…

The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…

In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…

Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

The electronic structure of two V-based ladder compounds, the quarter-filled NaV$_2$O$_5$ in the symmetric phase and the iso-structural half-filled CaV$_2$O$_5$ is investigated by ab initio calculations. Based on the bandstructure we…

Using numerical techniques we study the zero temperature properties of a substitutional magnetic impurity in a one-dimensional correlated system described by the Hubbard model with repulsive interaction $U$. We find that, while the static…

The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…