Related papers: First-Principles Calculations of Hyperfine Interac…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Sr$_2$IrO$_4$ is an extensively studied spin-orbit coupling induced insulator with antiferromagnetic ground state. The delicate balance between competing energy scales plays crucial role for its low temperature phase, and the route of…
Starting from \textit{ab-initio} calculations, we derive a five-band Hubbard model to describe the CuO$_2$ chains of LiCu$_2$O$_2$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor (NN)…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
Structural, electronic, and magnetic properties of modified cubic spinel compound LiNi$_{0.5}$Mn$_{1.5}$O$_{4}$ are studied via x-ray diffraction, resistivity, DC and AC magnetization, heat capacity, neutron diffraction, $^7$Li nuclear…
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 argue that in LaCoO3 exists the fine electronic structure associated with the atomic-like states of the Co3+ ions and caused by the crystal-field and intra-atomic spin-orbit interactions. This low-energy fine electronic structure has to…
Utilising previous work by the authors on the spin-coupled rotational cross-sections for electron-CN collisions, data for the associated rate coefficients is presented. Data on rotational, fine-structure and hyperfine-structure transition…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Nuclear spins are among the potential candidates prospected for quantum information technology. A recent breakthrough enabled to atomically resolve their interaction with the electron spin, the so-called hyperfine interaction, within…
Polarization induced spin switching of atoms in magnetic materials opens for possibilities to design and develop advanced spintronic devices, in particular, storage devices where the magnetic state can be controlled by an electric field. We…
Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…
The crystal and magnetic structures of the spin $S$=1 hexamer cluster fedotovite-like A$_{2}$Cu$_{3}$O(SO$_4$)$_3$ (A$_2$=K$_2$, NaK, Na$_2$) were studied by neutron powder diffraction at temperatures 1.6-290 K. The crystal structures in…
Spinel ferrites in general show a rich interplay of structural, electronic, and magnetic properties. Here, we particularly focus on zinc ferrite (ZFO), which has been observed experimentally to crystallise in the cubic $normal$ spinel…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this…
In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by…
Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…
The tetragonal copper oxide Bi$_2$CuO$_4$ has an unusual crystal structure with a three-dimensional network of well separated CuO$_4$ plaquettes. This material was recently predicted to host electronic excitations with an unconventional…