Related papers: Competition between antiferromagnetic instability …
By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…
This paper discusses the ground state of quantum spins interacting via Heisenberg antiferromagnetic exchange, in two dimensional lattices having several different local environments. In unfrustrated lattices, when a N\'eel type order…
The fluctuations of the magnetic order parameter, or longitudinal spin excitations, are investigated theoretically in the ferromagnetic Fe and Ni as well as in the antiferromagnetic phase of the pnictide superconductor FeSe. The charge and…
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challenge in condensed matter physics. Here we apply highly…
Within the framework of density functional theory we investigate the nature of magnetism in various families of Fe-based superconductors. (i) We show that magnetization of stripe-type antiferromagnetic order always becomes stronger when As…
Superconductivity arises in the layered iron-pnictide compounds when magnetic long range order disappears. We use first principles density functional methods to study magnetic arrangements that may compete with long range order near the…
Using noncollinear first-principles calculations we perform a systematic study of the magnetic order in several families of ferropnictides. We find a fairly universal energy dependence on the magnetization order in all cases. Our results…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
We explore the emergence of magnetic order in geometrically frustrated quasiperiodic systems, focusing on the interplay between local tile symmetry and frustration-induced constraints. In particular, we study the $J_1$-$J_2$ Ising model on…
Elastic neutron scattering is used to study the spin correlations in the multiferroic $\rm Mn_{1-x}Fe_{x}WO_4$ with $x=0.035, 0.05$ and 0.10. The noncollinear, incommensurate (ICM) magnetic structure associated with the ferroelectric (FE)…
Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
Based on first principle calculations we have investigated the evolution of magnetism in free-standing monolayer FeSe with respect to lattice constant and magnetism in bulk FeSe. The computational results show that the magnetic order in…
To perform a local orbital analysis of electronic and magnetic interactions, we construct the Wannier functions (WFs) of the Fe $3d$ orbitals in the parent compound of the recently discovered iron pnictide superconductors, LaFeAsO, and a…
We investigate magnetic properties of a frustrated Heisenberg antiferromagnet with a face-centered cubic (FCC) lattice and exchange interactions between the nearest- and next-nearest neighbours, J1 and J2. In a collinear phase with the wave…
Neutron spectroscopy is used to investigate the magnetic fluctuations in Fe_{1+x}Te - a parent compound of chalcogenide superconductors. Incommensurate "stripe-like" excitations soften with increased interstitial iron concentration. The…
The unusual quantum-disordered magnetic ground state intertwined with superconductivity and electronic nematicity in FeSe has been a research focus in iron-based superconductors. However, the intrinsic spin excitations across the entire…
The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe$_2$Pn$_2$, and LiFePn with Pn=As and Sb, and find that the Fe local…
The in-plane resistivity anisotropy is studied in strain-detwinned single crystals of FeSe. In contrast to other iron-based superconductors, FeSe does not develop long-range magnetic order below the nematic/structural transition at…
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in…