Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf2Fe

2005 ◽  
Vol 66 (10) ◽  
pp. 1815-1819 ◽  
Author(s):  
Jelena Belosevic-Cavor ◽  
Vasil Koteski ◽  
Giorgio Concas ◽  
Bozidar Cekic ◽  
Nikola Novakovic ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hyperfine Interaction ◽  
Mössbauer Effect ◽  
Interaction Parameters ◽  
First Principle ◽  
Mossbauer Effect ◽  
First Principle Calculations ◽  
Hyperfine Interaction Parameters

Magnetic properties, Mössbauer effect and first principle calculations study of laves phase HfFe2

2006 ◽  
Vol 50 (3) ◽  
pp. 425-430 ◽  
Author(s):  
J. Belošević-Čavor ◽  
V. Koteski ◽  
N. Novaković ◽  
G. Concas ◽  
F. Congiu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Mössbauer Effect ◽  
Laves Phase ◽  
First Principle ◽  
Mossbauer Effect ◽  
First Principle Calculations

Mössbauer Effect in Biomedical Research: Variations of Quadrupole Splitting in Relation to the Qualitative Changes of Biomolecules

1996 ◽  
Vol 51 (5-6) ◽  
pp. 381-388 ◽  
Author(s):  
M. I. Oshtrakh
Keyword(s):  
Electronic Structure ◽  
Quadrupole Splitting ◽  
Biomedical Research ◽  
Mössbauer Effect ◽  
Molecular Level ◽  
Mossbauer Effect ◽  
New Information ◽  
Mössbauer Parameters ◽  
Small Change ◽  
Qualitative Changes

Abstract This review deals with studies of the variations of quadrupole splitting, electronic structure and stereochemistry of iron associated with qualitative changes of biomolecules. The possibility to determine various iron containing species resulting from the destruction of biomolecules using Mössbauer parameters is shown. A small change of iron stereochemistry leads to a small change of the iron electronic structure which could be detected by small changes of quadrupole splitting. It is expected that quadrupole splitting of iron gives new information for biomedical research on a molecular level.

scholarly journals Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

2017 ◽  
Vol 54 (4) ◽  
pp. 49-57
Author(s):  
A.I. Popoola ◽  
A.Y. Odusote ◽  
O.E. Ayo-Ojo
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Platinum Group Metal ◽  
First Principle ◽  
Boron Addition ◽  
Superhard Materials ◽  
Electronic Density ◽  
First Principle Calculations ◽  
Structural And Electronic Properties ◽  
Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

Ab Initio Calculation of Hyperfine Interaction Parameters: Recent Evolutions, Recent Examples

HFI/NQI 2004 ◽  
2008 ◽  
pp. 9-18
Author(s):  
Stefaan Cottenier ◽  
Veerle Vanhoof ◽  
Doru Torumba ◽  
Valerio Bellini ◽  
Mehmet Çakmak ◽  
...  
Keyword(s):  
Hyperfine Interaction ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Interaction Parameters ◽  
Hyperfine Interaction Parameters
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