scholarly journals Correlation effects inp-electron magnets: Electronic structure ofRbO2from first principles

2009 ◽  
Vol 80 (14) ◽  
Author(s):  
Roman Kováčik ◽  
Claude Ederer
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
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.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study
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