We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the alpha-gamma structural phase transition in paramagnetic iron.
Orbital selective local moment formation in iron: first principle route to an effective model
我们重新讨论了α-铁的理论描述问题。通过在顺磁相中进行LDA+DMFT计算，我们发现库仑相互作用，特别是Hund交换，产生了e_g电子带中的局部矩，这可以从自旋-自旋关联函数的虚时间依赖性来追踪。这种行为伴随着e_g电子的非费米液体行为，并建议在铁的有效模型中使用局部矩变量。通过研究Hund交换I= 0.9eV时Curie-Weiss定律的轨道选择性贡献，我们得到了e_g电子的有效局域磁矩2 p =1.04 μ_B。提出了描述铁在磁相变附近磁性的有效玻色子模型。
Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
Moscow Institute of Physics and Technology（莫斯科物理技术学院）；M. N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences（俄罗斯科学院乌拉尔分校 M.N. 米凯耶夫金属物理研究所）
Longitudinal magnetoresistance in Co-doped BaFe2As2 and LiFeAs single crystals: Interplay between spin fluctuations and charge transport in iron-pnictides
Understanding the nature of the electronic nematic phase in iron pnictide superconductors is important for elucidating its impact on high-temperature superconductivity. Here we use transport and inelastic neutron scattering to study spin excitations and in-plane resistivity anisotropy in uniaxial pressure detwinned BaFe$_2$As$_2$ and SrFe$_2$As$_2$, the parent compounds of iron pnictide superconductors. While BaFe$_2$As$_2$ exhibits weakly first order tetragonal-to-orthorhombic structural and antiferromagnetic (AF) phase transitions below $T_s > T_N\approx 138$ K, SrFe$_2$As$_2$ has strongly c…
We focus on a broad class of tetragonal itinerant systems sharing a tendency towards the spontaneous formation of incommensurate magnetism with ordering wavevectors $\mathbf{Q}_{1,2}=(π-δ,0)/(0,π-δ)$ or $\mathbf{Q}_{1,2}=(π,δ)/(-δ,π)$. Employing a Landau approach, we obtain the generic magnetic phase diagram and identify the leading instabilities near the paramagnetic-magnetic transition. Nine distinct magnetic phases exist that either preserve or violate the assumed $C_4$-symmetry of the paramagnetic phase. These are single- and double-$\mathbf{Q}$ phases consisting of magnetic stripes, helic…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic system. The computed value of $U$ ($W$) is $\sim$5.4 ($\sim$0.8) eV. The calculated spectra of all methods are providing good agreement with experimental spectra (ES) for peaks' positions. But, the proper line shape is only found from DFT+DMFT with correct estimation of incoherent states, which depends on $J$ and form of local Coulomb interactions. The estimati…
We study the momentum- and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that in agreement with experimental results the antiferromagnetic correlations with the wave vector close to $(0,0,2π)$ dominate at low temperatures (as was also obtained previously theoretically), while the antiferromagnetic and ferromagnetic correlations closely compete at the temperatures $T\sim 1000$ K, where $γ$-iron exists in nature. Inverse staggered susc…
We study LiFeP, LiFeAs and NaFeAs in their paramagnetic metallic phase including dynamical electronic correlations within a density functional theory + slave-spin mean-field framework. The three compounds are found to lie next to the crossover between a normal and a Hund's metal, where a region of enhanced electronic compressibility that may boost superconductivity is systematically present in this type of systems. We find that LiFeP lies in the normal metallic regime, LiFeAs at the crossover, and NaFeAs is in the Hund's metal regime, which possibly explains the different experimental trends f…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast to their iron counterparts, these cobalt pnictide compounds have three-dimensional electronic structures and strong ferromagnetic low-energy spin excitations. The Co 3d eg orbitals dominate the electronic states around the Fermi level and have stronger electronic correlation strength than the Co 3d t2g orbitals. The overall electronic correlation strength i…
