6,498 research outputs found
Electronic Structures of Antiperovskite Superconductor MgCNi and Related Compounds
Electronic structure of a newly discovered antiperovskite superconductor
MgCNi is investigated by using the LMTO band method. The main contribution
to the density of states (DOS) at the Fermi energy comes from Ni
3 states which are hybridized with C 2 states. The DOS at is
varied substantially by the hole or electron doping due to the very high and
narrow DOS peak located just below . We have also explored
electronic structures of C-site and Mg-site doped MgCNi systems, and
described the superconductivity in terms of the conventional phonon mechanism.Comment: 3 pages, presented at ORBITAL2001 September 11-14, 2001 (Sendai,
JAPAN
Electronic structures of antiperovskite superconductors: MgXNi (X=B,C,N)
We have investigated electronic structures of a newly discovered
antiperovskite superconductor MgCNi and related compounds MgBNi and
MgNNi. In MgCNi, a peak of very narrow and high density of states is
located just below , which corresponds to the antibonding
state of Ni-3d and C- but with the predominant Ni-3d character. The
prominent nesting feature is observed in the -centered electron Fermi
surface of an octahedron-cage-like shape that originates from the 19th band.
The estimated superconducting parameters based on the simple rigid-ion
approximation are in reasonable agreement with experiment, suggesting that the
superconductivity in MgCNi is described well by the conventional phonon
mechanism.Comment: 5 pages, 5 figure
Electronic structure of metallic antiperovskite compound GaCMn
We have investigated electronic structures of antiperovskite GaCMn and
related Mn compounds SnCMn, ZnCMn, and ZnNMn. In the paramagnetic
state of GaCMn, the Fermi surface nesting feature along the
direction is observed, which induces the antiferromagnetic (AFM) spin ordering
with the nesting vector {\bf Q} . Calculated
susceptibilities confirm the nesting scenario for GaCMn and also explain
various magnetic structures of other antiperovskite compounds. Through the band
folding effect, the AFM phase of GaCMn is stabilized. Nearly equal
densities of states at the Fermi level in the ferromagnetic and AFM phases of
GaCMn indicate that two phases are competing in the ground state.Comment: 4 pages, 5 figure
Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
We address the fundamental question of crossover from localized to itinerant
state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature
evolution of the one electron spectra and the optical conductivity is predicted
from first principles calculation. The buildup of coherence in the form of a
dispersive many body feature is followed in detail and its effects on the
conduction electrons and optical conductivity of the material is revealed. We
find multiple hybridization gaps and link them to the crystal structure of the
material. Our theoretical approach explains the multiple peak structures
observed in optical experiments and the sensitivity of CeIrIn5 to substitutions
of the transition metal element and may provide a microscopic basis for the
more phenomenological descriptions currently used to interpret experiments in
heavy fermion systems.Comment: 12 pages, 3 figure
X-ray absorption branching ratio in actinides: LDA+DMFT approach
To investigate the x-ray absorption (XAS) branching ratio from the core 4d to
valence 5f states, we set up a theoretical framework by using a combination of
density functional theory in the local density approximation and Dynamical Mean
Field Theory (LDA+DMFT), and apply it to several actinides. The results of the
LDA+DMFT reduces to the band limit for itinerant systems and to the atomic
limit for localized f electrons, meaning a spectrum of 5f itinerancy can be
investigated. Our results provides a consistent and unified view of the XAS
branching ratio for all elemental actinides, and is in good overall agreement
with experiments.Comment: 6 pages, 4 figure
Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5
In Cerium-based heavy electron materials, the 4f electron's magnetic moments
bind to the itinerant quasiparticles to form composite heavy quasiparticles at
low temperature. The volume of the Fermi surfacein the Brillouin zone
incorporates the moments to produce a "large FS" due to the Luttinger theorem.
When the 4f electrons are localized free moments, a "small FS" is induced since
it contains only broad bands of conduction spd electrons. We have addressed
theoretically the evolution of the heavy fermion FS as a function of
temperature, using a first principles dynamical mean-field theory (DMFT)
approach combined with density functional theory (DFT+DMFT). We focus on the
archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum
critical point. Upon cooling, both the quantum oscillation frequencies and
cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different
characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity
coherence peak observed at T ~ 50 K is the result of the competition between
the binding of incoherent 4f electrons to the spd conduction electrons at Fermi
level and the formation of coherent 4f electrons.Comment: 5 pages main article,3 figures for the main article, 2 page
Supplementary information, 2 figures for the Supplementary information.
Supplementary movie 1 and 2 are provided on the
webpage(http://www-ph.postech.ac.kr/~win/supple.html
Electron-hole asymmetry in Co- and Mn-doped SrFe2As2
Phase diagram of electron and hole-doped SrFe2As2 single crystals is
investigated using Co and Mn substitution at the Fe-sites. We found that the
spin-density-wave state is suppressed by both dopants, but the superconducting
phase appears only for Co (electron)-doping, not for Mn (hole)-doping. Absence
of the superconductivity by Mn-doping is in sharp contrast to the hole-doped
system with K-substitution at the Sr sites. Distinct structural change, in
particular the increase of the Fe-As distance by Mn-doping is important to have
a magnetic and semiconducting ground state as confirmed by first principles
calculations. The absence of electron-hole symmetry in the Fe-site-doped
SrFe2As2 suggests that the occurrence of high-Tc superconductivity is sensitive
to the structural modification rather than the charge doping.Comment: 7 pages, 6 figure
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