Correlation effects in electronic structure of actinide monochalcogenides

2005 ◽  
Vol 72 (11) ◽  
Author(s):  
L. V. Pourovskii ◽  
M. I. Katsnelson ◽  
A. I. Lichtenstein
Keyword(s):  
Electronic Structure ◽  
Correlation Effects

First-principles Study of the Electronic Structure and Local Moment Interactions in PuAm Alloy

2008 ◽  
Vol 1104 ◽  
Author(s):  
Myung Joon Han ◽  
Xiangang Wan ◽  
Sergej Y Savrasov
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Local Density ◽  
Exchange Interactions ◽  
Kondo Lattice ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Self Consistent ◽  
5F Electrons ◽  
Zero Moment

AbstractExpected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.

THE EFFECT OF 3dn IMPURITIES IN THE YBa2Cu3O7−δ SUPERCONDUCTOR

1993 ◽  
Vol 07 (22) ◽  
pp. 1449-1456
Author(s):  
G. A. R. LIMA ◽  
VITOR TORRES ◽  
A. FAZZIO
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Atomic Number ◽  
Configuration Interaction ◽  
Narrow Band ◽  
Correlation Effects ◽  
Chemical Trends

The electronic structure of the CuO chain and the CuO 2 plane in the superconductor YBa 2 Cu 3 O 7−δ doped with 3dn transition-metal (TM) atoms are investigated. The calculations were performed through the semiempirical INDO/S technique, where the correlation effects are taken into account by the Configuration Interaction (CI) procedure. We also calculated, for all 3dn impurities, the Hubbard parameters Udd corresponding to a narrow band. The results obtained demonstrate clear chemical trends in the electronic structure of the 3d's, from Ti to Ni, when they substitute Cu(1) and Cu(2) sites; the hybridization decreases when the atomic number Z decreases. Our work provides a picture which is important to understand the change in T c when the host is doped with TM atom.

scholarly journals Photoemission Spectroscopy of Single Crystal HTSC Materials: A Fermi Liquid Electronic Structure

1989 ◽  
Vol 156 ◽  
Author(s):  
A. J. Arko ◽  
R. S. List ◽  
R. J. Bartlett ◽  
S. W. Cheong ◽  
C. G. Olson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Single Crystal ◽  
Fermi Liquid ◽  
Wide Band ◽  
Photoemission Spectroscopy ◽  
Correlation Effects ◽  
Band Dispersion ◽  
Valence Bands ◽  
Orbital Character

ABSTRACTPhotoemission spectra from HTSC materials ( primarily 123 -type ), cleaved and measured at 20K, reveal a rich DOS structure which compares favorably with a calculated band structure, except for a residual 0.5 eV shift which may reflect some correlation effects. Band dispersion is observed throughout the valence bands, with clear evidence for a 0.2 eV wide band dispersing through EF. The orbital character at EF is a mix of Cu-3d and O-2p. There is unambiguous evidence for a large BCS-like gap (2Δ≥ 4kTc).

Strong correlation effects in the electronic structure ofSr2FeMoO6

2003 ◽  
Vol 67 (8) ◽  
Author(s):  
Sugata Ray ◽  
Priya Mahadevan ◽  
Ashwani Kumar ◽  
D. D. Sarma ◽  
R. Cimino ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Strong Correlation ◽  
Correlation Effects

scholarly journals Электронная структура и оптические спектры соединений GdFeAl и GdFeSi

2021 ◽  
Vol 63 (6) ◽  
pp. 700
Author(s):  
Ю.В. Князев ◽  
А.В. Лукоянов ◽  
Ю.И. Кузьмин ◽  
А.Г. Кучин ◽  
С.П. Платонов
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Comparative Analysis ◽  
Optical Conductivity ◽  
Electronic States ◽  
Wavelength Interval ◽  
Correlation Effects ◽  
Calculated Density ◽  
Density Of Electronic States ◽  
Conductivity Spectra

Results of investigations of electronic structure and optical properties of GdFeAl and GdFeSi compounds are presented. Spin-plarized density of states and interband optical conductivity spectra were calculated in frame of DFT+U technique with a correction for strong correlation effects in 4f shell of Gd. Optical properties were measured by ellipsometric technique in wavelength interval of 0.22 – 16 μm. Nature of quantum light absorption is discussed on the base of comparative analysis of experimental and calculated spectra. It is shown that main features of frequency dependencies of the optical conductivity are interpret qualitatively by the calculated density of electronic states.

Aspects of the correlation effects, antiferromagnetic order, and translational symmetry of the electronic structure of NiO and CoO

1990 ◽  
Vol 64 (20) ◽  
pp. 2442-2445 ◽  
Author(s):  
Z.-X. Shen ◽  
C. K. Shih ◽  
O. Jepsen ◽  
W. E. Spicer ◽  
I. Lindau ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Antiferromagnetic Order ◽  
Translational Symmetry ◽  
Correlation Effects
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