相关论文: Electronic and Magnetic Properties of Febr2
Magnetic moment of the Fe2+ ion in FeBr2 has been calculated to be 4.32 mB in the magnetically-ordered state at 0 K. It is composed from the spin moment of 3.52 mB and the orbital moment of +0.80 mB. These calculations show that for the…
The fundamental controversy about the electronic structure for 3d-electron states in FeBr2 is discussed. We advocate for the localized electron atomic-like many-electron crystal-field approach that yields the discrete energy spectrum, in…
We have performed an all-electron fully relativistic density functional calculation to study the magnetic properties of FeBr2. We show for the first time that the correlation effect enhances the contribution from orbital degrees of freedom…
Magnetic moment of the Fe2+ ion in FeO, FeS and FeBr2 has been calculated within the quantum atomistic solid-state theory to substantially exceed a value of 4 muB in the magnetically-ordered state at 0 K. In all compounds the large orbital…
The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been…
We present an interacting model for the electronic and magnetic behavior of a strained $(001)$ atomic layer of Sr$_2$FeMoO$_6,$ which shows room-temperature ferrimagnetism and magnetoresistance with potential spintronics application in the…
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…
Electron correlation strength is predicted to be weak in 5d transition metal oxides and hence, various anomalous electronic properties observed in these systems are often attributed to the large spin-orbit interaction strength. Employing…
Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…
Atomically thin two dimensional magnets have given rise to emergent phenomena due to magnetic exchange and spin-orbit coupling showing a great promise for realizing ultrathin device structures. In this paper, we critically examine the…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
It is argued that the formation of the non-magnetic state of FeS in external pressures above 6.5 GPa is in agreement with the prediction of the quantum atomistic solid-state theory, an extension of the crystal-field theory with the…
We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…
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…