Related papers: Intermediate spin state and the B1-B2 transition i…
We have studied the high-pressure iron bcc to hcp phase transition by simultaneous X-ray Magnetic Circular Dichroism (XMCD) and X-ray Absorption Spectroscopy (XAS) with an X-ray dispersive spectrometer. The combination of the two techniques…
Spin crossover plays a central role in the structural instability, net magnetic moment modification, metallization, and even in superconductivity in corresponding materials. Most reports on the pressure-induced spin crossover with a large…
X-ray diffraction pressure studies at room temperature demonstrate that the spinel FeAl$_{2}$O$_{4}$ transforms to a tetragonal phase at ~18 GPa. This tetragonal phase has a highly irregular unit-cell volume versus pressure dependence up to…
The magnetic properties of iron pnictide superconductors with magnetic rare-earth ions under strong magnetic field are investigated based on the cluster self-consistent field method. Starting from an effective Heisenberg model, we present…
The fcc spin-1 Ising (BEG) model has a dense ferromagnetic ($df$) ground state instead of the ferromagnetic ground state at low temperature region and exhibits the dense ferromagnetic ($df$) - ferromagnetic ($F$) phase transition for…
Iron spin transition directly affects properties of lower mantle minerals and can thus alter geophysical and geochemical characteristics of the deep Earth. While the spin transition in ferropericlase has been vigorously established at P ~…
R$_2$Mo$_2$O$_7$ compounds show a ferromagnetic metal-insulator spin glass transition tuned by the radius of the rare earth ion R$^{3+}$. We have studied Gd$_2$Mo$_2$O$_7$ located on the verge of the transition, by neutron diffraction on a…
An investigation of possibilities for superconductivity mediated by spin fluctuations in some elementary metals is motivated by the recent discovery of superconductivity in the hcp high-pressure phase of iron. The electronic structure, the…
Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…
Cobaltates have rich spin-states and diverse properties. Using spin-state pictures and firstprinciples calculations, here we study the electronic structure and magnetism of the mixed-valent double perovskite YBaCo2O6. We find that YBaCo2O6…
High purity iron, which transforms into the hcp phase under pressure, has recently been reported to be superconducing in the pressure range 150-300 kBar [shim]. The electronic structure and the electron-phonon coupling ($\lambda_{ph}$) are…
A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent…
Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or…
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We…
Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic…
We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a…
The peculiar field-dependent magnetism of Na0.82CoO2 has been investigated through an analysis of its DC and AC spin susceptibilities. To account for the easily activated narrow b2g-a1g gap of the crystal field for Co in the cobalt oxide…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
High pressure can provoke spin transitions in transition metal-bearing compounds. These transitions are of high interest not only for fundamental physics and chemistry, but also may have important implications for geochemistry and…
FeSe, despite being the structurally simplest compound in the family of iron-based superconductors, shows an astoundingly rich interplay of physical phenomena including nematicity and pressure-induced magnetism. Here, we present a…