Related papers: Stripe Antiferromagnetic Ground-State Configuratio…
Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very…
We investigate structural, magnetic, and electronic properties of SrFeAsF as a new parent for superconductors using state-of-the-art density-functional theory method. Calculated results show that striped antiferromagnetic order is the…
We calculated the structural, electronic and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy are…
Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal…
To elucidate the magnetic structure and the origin of the nematicity in FeSe, we perform a high-pressure $^{77}$Se NMR study on FeSe single crystals. We find a suppression of the structural transition temperature with pressure up to about 2…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
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…
The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…
We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…
Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit N\'eel and stripe magnetic order,…
Altermagnetism is a novel magnetic phase combining characteristics of both antiferromagnetism and ferromagnetic ordering. Despite growing theoretical interest in altermagnetic materials, reports of experimentally verified high Neel…
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…
We present $^{77}$Se-NMR measurements on single-crystalline FeSe under pressures up to 2 GPa. Based on the observation of the splitting and broadening of the NMR spectrum due to structural twin domains, we discovered that static, local…
Clarifying the magnetic ground state is essential for analysing unconventional superconductivity, because microscopic magnetic order provides one of the basic starting assumptions for spin-fluctuation pairing theories. FeSe exhibits…
Inelastic neutron scattering measurements of paramagnetic SrCo$_{2}$As$_{2}$ at T=5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wavevector of $\textbf{Q}_{\mathrm{AFM}}=(1/2,1/2,1)$ and possess a large energy…
We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…
We revisit bulk FeSe through the systematic first-principles electronic structure calculations. We find that there are a series of staggered $n$-mer antiferromagnetic (AFM) states with corresponding energies below that of the collinear AFM…
We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…
Recent advancements in exchange-correlation functionals within density functional theory highlight the need for rigorous validation across diverse types of materials properties. In this study, we assess the performance of the newly…
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…