Related papers: Are there stable long-range ordered Fe(1-x)Cr(x) c…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
The presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range ordering appears for the Li+ ions only, which is associated…
Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…
Using a synergistic combination of experimental and computational methods, we shed light on the unusual solubility of (Cr,Ti)3AlC2 MAX phase, showing that it may accommodate Cr only at very low concentrations (<2at%) or at the exact…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
Symmetry is one of the most significant concepts in physics, and its importance has been largely manifested in phase transitions by its spontaneous breaking. In strongly correlated systems, however, mysterious and enigmatic phase…
In the studied crystals of FeSe0.7 Te0.3 , a structural phase transition occurs in two stages. At higher temperatures, the electronic subsystem undergoes a reconstruction, leading to a significant increase in elastoresistance. 77 Se NMR…
We investigate the phase structure and the equation of state (EoS) for dense two-color QCD at low temperatures, $T = 40$ MeV ($32^4$ lattice) and $T = 80$ MeV ($16^4$ lattice). A rich phase structure below the pseudo-critical temperature…
Fe II emission lines are observed from nearly all classes of astronomical objects over a wide spectral range from the infrared to the ultraviolet. To meaningfully interpret these lines, reliable atomic data are necessary. In work presented…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
The influence of initial heat treatment on anomalous Cr precipitation within high temperature solubility region in Fe-9Cr alloy has been investigated using positron lifetime studies. Air-quenched samples with pre-existing dislocations…
The structural features and physical properties of the antiferromagnetic K0.8Fe1.6Se2 (so called K2Fe4Se5 phase) have been studied in the temperature range from 300K up to 600K. Resistivity measurements on both single crystal and…
The heavy fermion material CeB6 shows hidden magnetic ordered phases. Besides well-known Ferromagnetic(FM) and Antiferromagnetic(AFM) phases, CeB6 is speculated to form a unique antiferroquadrupolar (AFQ) phase that is orbital in nature.…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
The theory of first order density-driven phase transitions with frustration due to the long range Coulomb (LRC) interaction develop on paper I of this series is applied to the following physical systems: i) the low density electron gas ii)…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…
The stability and magnonic properties of double-layered antiferromagnets are investigated using two model systems, a linear chain (LC) and a more complex chain of railroad trestle (RT) geometry, and the results are confronted with…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…