664 research outputs found
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
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
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
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 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 superconductors
ReOFFeAs, 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
Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals
We discuss the recently proposed LDA'+DMFT approach providing consistent
parameter free treatment of the so called double counting problem arising
within the LDA+DMFT hybrid computational method for realistic strongly
correlated materials. In this approach the local exchange-correlation portion
of electron-electron interaction is excluded from self consistent LDA
calculations for strongly correlated electronic shells, e.g. d-states of
transition metal compounds. Then the corresponding double counting term in
LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized
limit - FLL) form of the Hubbard model interaction term. We present the results
of extensive LDA'+DMFT calculations of densities of states, spectral densities
and optical conductivity for most typical representatives of two wide classes
of strongly correlated systems in paramagnetic phase: charge transfer
insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and
Sr2RuO4). It is shown that for NiO and CoO systems LDA'+DMFT qualitatively
improves the conventional LDA+DMFT results with FLL type of double counting,
where CoO and NiO were obtained to be metals. We also include in our
calculations transition metal 4s-states located near the Fermi level missed in
previous LDA+DMFT studies of these monooxides. General agreement with optical
and X-ray experiments is obtained. For strongly correlated metals
LDA+DMFT results agree well with earlier LDA+DMFT calculations and
existing experiments. However, in general LDA'+DMFT results give better
quantitative agreement with experimental data for band gap sizes and oxygen
states positions, as compared to the conventional LDA+DMFT.Comment: 13 pages, 11 figures, 1 table. In v2 there some additional
clarifications are include
- …