Electronic Structure of New AFFeAs Prototype of Iron Arsenide Superconductors

This work is provoked by recent discovery of new class prototype systems AFFeAs (A=Sr,Ca) of novel layered ironpnictide High-Tc superconductors (Tc=36K). Here we report ab initio LDA results for electronic structure of the AFFeAs systems. We provide detailed comparison between electronic properties of both new systems and reference LaOFeAs (La111) compound. In the vicinity of the Fermi level all three systems have essentially the same band dispersions. However for iron fluoride systems F(2p) states were found to be separated in energy from As(4p) ones in contrast to La111, where O(2p) states strongly overlaps with As(4p). Thus it should be more plausible to include only Fe(3d) and As(4p) orbitals into a realistic noninteracting model than for La111. Moreover Sr substitution with smaller ionic radius Ca in AFFeAs materials leads to a lattice contruction and stronger Fe(3d)-As(4p) hybridization resulting in smaller value of the density of states at the Fermi level in the case of Ca compound. So to some extend Ca system reminds RE111 with later Rare Earths. However Fermi surface of new fluorides is found to be nearly perfect two-dimensional. Also we do not expect strong dependence of superconducting properties with respect to different types of A substitutes.Comment: 5 pages, 4 figure

Electronic Structure of New LiFeAs High-Tc Superconductor

We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied ReOFeAs (Re=La,Ce,Pr,Nd,Sm) and AFe2As2 (A=Ba,Sr) compounds. Namely close to the Fermi level its electronic properties are also determined ma inly by Fe 3d-orbitals of FeAs4 two-dimensional layers. Band dispersions of LiFeAs are very similar to the LaOFeAs and BaFe2As2 systems as well as the shape of the Fe-3d density o f states and Fermi surface.Comment: 4 pages, 5 figures; Electronic structure improved with respect to new experimental crystal structure dat

Novel multiple-band superconductor SrPt2As2

We present LDA calculated electronic structure of recently discovered superconductor SrPt2As2 with Tc=5.2K. Despite its chemical composition and crystal structure are somehow similar to FeAs-based high-temperature superconductors, the electronic structure of SrPt2As2 is very much different. Crystal structure is orthorhombic (or tetragonal if idealized) and has layered nature with alternating PtAs4 and AsPt4 tetrahedra slabs sandwiched with Sr ions. The Fermi level is crossed by Pt-5d states with rather strong admixture of As-4p states. Fermi surface of SrPt2As2 is essentially three dimensional, with complicated sheets corresponding to multiple bands. We compare SrPt2As2 with 1111 and 122 representatives of FeAs-class of superconductors, as well as with isovalent (Ba,Sr)Ni2As2 superconductors. Brief discussion of superconductivity in SrPt2As2 is also presented.Comment: 5 pages, 4 figure