Related papers: Electronic Structure and Bulk Spin Valve Behavior …
We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in…
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…
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in…
We report the magnetic and electronic properties of the bilayer ruthenate Sr$_3$Ru$_2$O$_7$ upon Fe substitution for Ru. We find that Sr$_3$(Ru$_{1-x}$Fe$_x$)$_2$O$_7$ shows a spin-glass-like phase below 4 K for $x$ = 0.01 and commensurate…
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 investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
The two-layer square lattice quantum antiferromagnet with spins 1/2 shows a zero-field magnetic order-disorder transition at a critical ratio of the inter-plane to intra-plane couplings. Adding a uniform magnetic field tunes the system to…
Using density functional calculations, we find that the newly synthesized Ca$_2$FeOsO$_6$ has the high-spin Fe$^{3+}$ ($3d^5$)-Os$^{5+}$ ($5d^3$) state. The octahedral Os$^{5+}$ ion has a large intrinsic exchange splitting, and its…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
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…
We present the first ab initio density functional theory study of the oxygen-terminated Cr2O3 (0001) surface within the local spin-density approximation (LSDA). We find that spin plays a critical role for even the most basic properties of…
Transport and magnetic studies of Ca3Ru2O7 for temperatures ranging from 0.4 K to 56 K and magnetic fields, B, up to 45 T leads to strikingly different behavior when the field is applied along the different crystal axes. A ferromagnetic…
The bilayered member of the Ruddesden-Popper family of ruthenates, Sr$_3$Ru$_2$O$_7$, has received an increasing attention due to its interesting properties and phases. By using first principle calculations we find that the ground-state is…
Electronic structure calculations were performed on the compound CoS$_2$, an itinerant ferromagnet whose magnetic properties can be understood in terms of spin fluctuation theory. We have identified nesting features in the Fermi surface of…
We report magnetic and inter-plane transport properties of Ca3Ru2O7 at high magnetic fields and low temperatures. Ca3Ru2O7 with a bilayered orthorhombic structure is a Mott-like system with a narrow charge gap of 0.1eV. Of a host of unusual…
Nodal-line metals and semimetals, as interesting topological states of matter, have been mostly studied in nonmagnetic materials. Here, based on first-principles calculations and symmetry analysis, we predict that fully spin-polarized Weyl…
We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained…
The spin-orbital entangled states are of great interest as they hold exotic phases and intriguing properties. Here we use first-principles calculations to investigate the electronic and magnetic properties of RuI$_{3}$ and RuCl$_{3}$ in…
I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…
To understand the collinear-magnetism-driven ferroelectricity in multiferroic Ca3CoMnO6 compound, we have established an elastic diatomic Ising spin-chain model with axial-next-nearest-neighbor interaction to describe its magnetoelectric…