MODELING FERROMAGNETISM IN DILUTE MAGNETIC SEMICONDUCTORS: INSIGHTS FROM MICROSCOPIC CALCULATIONS

2008 ◽  
Vol 22 (01n02) ◽  
pp. 57-62
Author(s):  
PRIYA MAHADEVAN
Keyword(s):  
Electronic Structure ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Structure Calculations

We use first principle electronic structure calculations to construct realistic models for magnetism in the context of dilute magnetic semiconductors. The predictions of the model are verified by recent experiments (see Nature 442, 436 (2006)).

High-pressure studies of MgTe using first-principle electronic-structure calculations

1999 ◽  
Vol 60 (17) ◽  
pp. 11846-11847 ◽  
Author(s):  
Chhanda Basu Chaudhuri ◽  
G. Pari ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
High Pressure Studies ◽  
Structure Calculations

First-Principle Studies of Permanent-Magnet Materials

1999 ◽  
Vol 577 ◽  
Author(s):  
S.S. Jaswal ◽  
R.F. Sabiryanov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Rare Earth Compounds ◽  
Spin Polarized ◽  
Self Consistent ◽  
Hard Magnet ◽  
Permanent Magnet Materials ◽  
Structure Calculations ◽  
Curie Temperatures

ABSTRACTFirst-principle electronic structure studies complement experimental research on hard-magnet materials. Since the discovery of Nd 2Fel4B in 1984, the research in this area has been concentrated on T(Fe,Co)-rich rare-earth compounds such as RT12 and R2T17 and exchange coupled hard/soft phases. Self-consistent spin-polarized electronic structure calculations are carried out for the sequence YFc2→ YFe3→Y2Fe17→YFe12 to study the variation of the magnetization and Curie temperature as a function of the Fe concentration. Calculations are performed for R2T17 systems which show significant improvements in their Curie temperatures with interstitial and substitutional modifications. The calculated results are compared with the available experimental data. Computer simulations are carried out for FePt/Fe and SmCo5/Co1−x -Fex, hard/soft multilayers.

First principle studies on the atmospheric oxidation of HFC-C1436 initiated by the OH radical

2020 ◽  
Vol 44 (5) ◽  
pp. 2070-2082
Author(s):  
R. Bhuvaneswari ◽  
K. Senthilkumar
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Atmospheric Oxidation ◽  
Oh Radical ◽  
First Principle ◽  
Structure Calculations

Study on the reactivity of HFC-C1436 with OH radical using electronic structure calculations.

scholarly journals Spiky density of states in large complex Al–Mn phases

2009 ◽  
Vol 224 (1-2) ◽  
Author(s):  
Guy Trambly de Laissardiere
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Crystalline Complex ◽  
Large Complex ◽  
Structure Calculations

AbstractFirst-principle electronic structure calculations have been performed in crystalline complex phases

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