相关论文: NiO - from first principles
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
Neutron scattering is a powerful tool to study magnetic structures and dynamics, benefiting from a precisely established theoretical framework. The neutron dipole moment interacts with electrons in materials via their magnetic field, which…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
The magnetic properties of Li_{1-x}Ni_{1+x}O_2 compounds with x ranging between 0.02 and 0.2 are investigated. Magnetization and ac susceptibility measured at temperatures between 2 K and 300 K reveal a high sensitivity to x, the excess…
Recent experiments on Mn doped multiferroic $CoCr_{2}O_{4}$ indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural…
We succeeded in remarkably nice theoretical description of the temperature dependence of the paramagnetic susceptibility of Ba$_2$YMoO$_6$ in the whole temperature range as originating from the atomic-scale discrete electronic structure of…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
The Ni ion in LaNiO$_2$ has the same formal ionic configuration $3d^9$ as does Cu in isostructural CaCuO$_2$, but it is reported to be nonmagnetic and probably metallic whereas CaCuO$_2$ is a magnetic insulator. From ab initio calculations…
The magnetic and structural properties of single crystal Fe$_{1-x}$Co$_x$V$_2$O$_{4}$ samples have been investigated by performing specific heat, susceptibility, neutron diffraction, and X-ray diffraction measurements. As the orbital-active…
The electromagnetic properties of neutrinos have attracted considerable attention from researchers for many decades (see [1] for a review). However, until recently, there was no indication in favour of nonzero electromagnetic properties of…
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…
We present a systematic investigation of the crystal and electronic structure and the magnetic properties above and below the metal-insulator transition of ball-milled VO$_2$ nanoparticles and VO$_2$ microparticles. For this research, we…
We present the \emph{ab initio} calculation of the electronic structure and magnetic properties of Bi$_2$Fe$_4$O$_9$. This compound crystallizes in the orthorhombic crystal structure with the Fe$^{3+}$ ions forming the Cairo pentagonal…
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and…
Contrary to the antiferromagnetic and insulating character of bulk NiO, one-dimensional chains of this material can become half-metallic due to the lower coordination of their atoms. Here we present ab initio electronic structure and…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5} electronic configuration. The cell (cubic) and internal (oxygen position) structural…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…