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

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

Matone's relation of N=2 super Yang-Mills and spectrum of Toda chain

In N=2 super Yang-Mills theory, the Matone's relation relates instanton corrections of the prepotential to instanton corrections of scalar field condensation . This relation has been proved to hold for Omega deformed theories too, using localization method. In this paper, we first give a case study supporting the relation, which does not rely on the localization technique. Especially, we show that the magnetic expansion also satisfies a relation of Matone's type. Then we discuss implication of the relation for the spectrum of periodic Toda chain, in the context of recently proposed Nekrasov-Shatashvili scheme.Comment: 17 pages; v2 minor changes, references added; v3 more material added in 2nd section, clarification in 4th sectio

Neutron-irradiation effects in LaO0.9F0.1FeAs superconductor

The effect of atomic disorder induced by neutrons irradiation on superconducting and normal state properties of polycrystalline LaFeAsO_0.9F_0.1 was investigated. The irradiation of the sample by a moderate neutron fluence F = 1.6*1019 cm^-2 at Tirr = 50 +- 10 C leads to the suppression of superconductivity which recovers almost completely after annealing at temperatures Tann < 750 C. It is shown that the reduction of superconducting transition temperature Tc under atomic disordering is not determined solely by the value of Hall concentration nH, i.e. doping level, but is governed by the reduction of electronic relaxation time. This behavior can be described qualitatively by universal Abrikosov-Gorkov equation which presents evidence on the anomalous type of electrons pairing in Fe-based superconductors.Comment: 8 pages, 11 figure

Electronic Structure of New Multiple Band Pt-Pnictide Superconductors APt3P

We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three dimensional, in contrast to Fe pnictides and chalcogenides. LDA calculated Sommerfeld coefficient agrees rather well with experimental data, leaving little space for very strong coupling superconductivity, suggested by experimental data on specific heat of SrPt3P. Elementary estimates show, that the values of critical temperature can be explained by rather weak or moderately strong coupling, while the decrease of superconducting transition temperature Tc from Sr to La compound can be explained by corresponding decrease of total density of states at the Fermi level N(E_F). The shape of the density of states near the Fermi level suggests that in SrPt3P electron doping (such as replacement Sr by La) decreases N(E_F) and Tc, while hole doping (e.g. partial replacement of Sr with K, Rb or Cs, if possible) would increase N(E_F) and possibly Tc.Comment: 5 pages, 5 figure

Electronic structure, magnetic and optical properties of intermetallic compounds R2Fe17 (R=Pr,Gd)

In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was probed by optical measurements in the spectral range of 0.22-15 micrometers. On top of that charge carriers parameters (plasma frequency and relaxation frequency) and optical conductivity s(w) were determined. Self-consistent spin-resolved bandstructure calculations within the conventional LSDA+U method were performed. Theoretical interpetation of the experimental s(w) dispersions indicates transitions between 3d and 4p states of Fe ions to be the biggest ones. Qualitatively the line shape of the theoretical optical conductivity coincides well with our experimental data. Calculated by LSDA+U method magnetic moments per formula unit are found to be in good agreement with observed experimental values of saturation magnetization.Comment: 16 pages, 5 figures, 1 tabl

Theoretical investigation of TbNi_{5-x}Cu_x optical properties

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_{5-x}Cu_x series. In the frame of LSDA+U calculations electronic structure for x=0,1,2 and on top of that optical conductivities were calculated. Disorder effects of Ni for Cu substitution on a level of LSDA+U densities of states (DOS) were taken into account via averaging over all possible Cu ion positions for given doping level x. Gradual suppression and loosing of structure of optical conductivity at 2 eV together with simultaneous intensity growth at 4 eV correspond to increase of Cu and decrease of Ni content. As reported before [Knyazev et al., Optics and Spectroscopy 104, 360 (2008)] plasma frequency has non monotonic doping behaviour with maximum at x=1. This behaviour is explained as competition between lowering of total density of states on the Fermi level N(E_F) and growing of number of carriers. Our theoretical results agree well with variety of recent experiments.Comment: 4 pages, 3 figure

Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr

Density functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, in order to determine the magnetic order of the ground state. It is found that the magnetic moments on the Fe sites adopt a collinear antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized gradient approximation along with Coulomb onsite repulsion (GGA+U), we show that the Re magnetic moments also adopt an antiferromagnetic order for which, within the ReO layer, same spin Re sites lie along a zigzag line perpendicular to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi level, upon inclusion of onsite Coulomb interaction the 4f band splits and moves away from the Fermi level, making ReOFeAs a Mott insulator.Comment: 5 pages, 4 figure

Some Combinatorial Properties of Hook Lengths, Contents, and Parts of Partitions

This paper proves a generalization of a conjecture of Guoniu Han, inspired originally by an identity of Nekrasov and Okounkov. The main result states that certain sums over partitions p of n, involving symmetric functions of the squares of the hook lengths of p, are polynomial functions of n. A similar result is obtained for symmetric functions of the contents and shifted parts of n.Comment: 20 pages. Correction of some inaccuracies, and a new Theorem 4.