Related papers: Site-selective cobalt substitution in La-Co co-sub…
To guide improved properties coincident with reduction of critical materials in permanent magnets, we investigate via density functional theory (DFT) the intrinsic magnetic properties of a promising system,…
The effect of Fe substitution on Mn sites in the colossal magnetoresistive compounds La0.65Ca0.35Mn1-xFexO3 with 0.01<x<0.1 have been studied. A careful study in the magnetic properties has been carried out by the measurement of ac…
Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an {\it ab intio} study of the structural,…
Materials with large magnetostriction are widely used in sensors, actuators, micro electromechanical systems, and energy-harvesters. Binary Fe-Ga alloys (Galfenol) are the most promising rare-earth-free candidates combining numerous…
The evolution of the electronic structure and magnetic properties with Co substitution for Fe in the solid solution Fe$_{1-x}$Co$_x$Ga$_3$ was studied by means of electrical resistivity, magnetization, ab-initio band structure calculations,…
The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
The effects of various point defects and lattice distortions on the structural, electronic, and magnetic properties of Co$_2$MnAl alloy are investigated using density functional theory calculations. For the point defects, six types of…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
Using TDPAD experiment and local spin density calculations, we have observed large 4d moments on isolated Mo atoms at substitutional and octahedral interstitial lattice sites in Yb metal, showing Curie-Weiss local susceptibility and…
As the only semimetallic $d^{10}$-based delafossite, AgNiO$_2$ has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_2$ layer that is coupled with a lattice distortion. In…
Magnetic anisotropies of Co-implanted ZnO (0001) films grown on single-crystalline Al2O3 (11-20) substrates have been studied by ferromagnetic resonance (FMR) technique for different cobalt implantation doses. The FMR data show that the…
The structural and magnetic properties of ZnFe2O4 nanoparticles embedded in a non-magnetic ZnO matrix are presented. X-ray diffractograms and Transmission Electron Microscopy (TEM) images showed that the resulting samples are composed of…
A-site ordered perovskites, CaCu$_3$B$_4$O$_{12}$, which are derivatives of conventional ABO$_3$ perovskites, exhibit varying electronic and magnetic properties. With the objective of examining the role of Cu in this work, we have studied…
GdCo$_5$ may be considered as two sublattices - one of Gd and one of Co - whose magnetizations are in antiparallel alignment, forming a ferrimagnet. Substitution of nickel in the cobalt sublattice of GdCo$_5$ has been investigated to gain…
We report a study of magnetic, thermal, and transport properties of La(3+) substituted Sr2RuO4, performed in order to investigate the effects of additional electron doping in this correlated metal. A gradual enhancement of the electronic…
This work focuses on the layered perovskite Sr$_2$NbO$_4$, a 4$d$ analogue of Sr$_2$VO$_4$, which remains an unsolved puzzle with a possible intriguing hidden magnetic order. Using density functional theory (DFT) calculations, we…
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties,…