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Quantum transitions in Fe-based systems are believed to involve spin, charge and nematic fluctuations. Complex structural phase diagram in these materials often emphasizes importance of covalency in their exotic properties, which is…
Fe-based superconductors exhibit a diverse interplay between charge, orbital, and magnetic ordering1-4. Variations in atomic geometry affect electron hopping between Fe atoms5,6 and the Fermi surface topology, influencing magnetic…
The recent discovery of iron ferropnictide superconductors has received intensive concerns on magnetic involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit…
The recently discovered FeAs-based superconductors are a new, promising set of materials for both technological as well as basic research. They offer transition temperatures as high as 55 K as well as essentially isotropic and extremely…
In the iron arsenide compound BaFe2As2, superconductivity can be induced either by a variation of its chemical composition, e.g., by replacing Fe with Co, or by a reduction of the unit-cell volume through the application of hydrostatic…
We report on doping dependencies of structural parameters and superconducting transition temperatures in the solid solution (Ba1-xKx)Fe2As2. As the main effect of doping on the crystal structure, we find linear decreasing As-Fe-As bond…
The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the…
Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…
Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The…
BaFe2As2 is the parent compound of the '122' iron arsenide superconductors and crystallizes with the tetragonal ThCr2Si2 type structure, space group I4/mmm. A spin density wave transition at 140 K is accompanied by a symmetry reduction to…
Structural and electronic characterization of (Ca0.67Sr0.33)Fe2As2 has been performed as a func- tion of pressure up to 12 GPa using conventional and designer diamond anvil cells. The compound (Ca0.67Sr0.33)Fe2As2 behaves intermediate…
The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFe$_2$As$_2$, which…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
The recently discovered Fe-based superconductor (FeBS) LaFe2As2 seems to break away from an established pattern that doping FeBS beyond 0.2e/Fe destroys superconductivity. LaFe2As2 has an apparent doping of 0.5e, yet superconducts at 12.1…
Iron-based superconductors (FBS) comprise several families of compounds having the same atomic building blocks for superconductivity, but large discrepancies among their physical properties. A longstanding goal in the field has been to…
The phase diagram of a correlated material is the result of a complex interplay between several degrees of freedom, providing a map of the material's behavior. One can understand (and ultimately control) the material's ground state by…
BaNi2As2 is a superconductor chemically related to the Fe-based superconductors, with a complex and poorly understood structural phase transition. We show based on first principles calculations that in fact there are two distinct competing…
Neutron diffraction and high-resolution x-ray diffraction studies find that, similar to the closely related underdoped Ba(Fe[1-x]Cox)2As2 superconducting compounds, Ba(Fe0.961Rh0.039)2As2 shows strong evidence of competition and coexistence…