scholarly journals Superconductivity of Bi-III phase of elemental bismuth: Insights from muon-spin rotation and density functional theory

2018 ◽  
Vol 98 (14) ◽  
Author(s):  
Rustem Khasanov ◽  
Hubertus Luetkens ◽  
Elvezio Morenzoni ◽  
Gediminas Simutis ◽  
Stephan Schönecker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Muon Spin ◽  
Spin Rotation ◽  
Muon Spin Rotation ◽  
Functional Theory

Electronic Structure and Hyperfine Parameters for Hydrogen and Muonium in Silicon

1989 ◽  
Vol 163 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
Spin Density ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Muon Spin ◽  
Spin Rotation ◽  
Muon Spin Rotation ◽  
Hyperfine Parameters ◽  
Bond Center ◽  
Center Site

AbstractFirst-principles spin-density-functional calculations are used to evaluate hyperfine and superhyperfine parameters for hydrogen and muonium at various sites in the Si lattice. The results can be directly compared with values from muon-spin-rotation experiments, leading to an unambiguous identification of “anomalous muonium” with the bond-center site. The agreement found in this case instills confidence in the general use of spin-density-functional calculations for predicting hyperfine parameters of defects.

Germanium-centered free radicals studied by muon spin spectroscopy

2014 ◽  
Vol 92 (6) ◽  
pp. 508-513 ◽  
Author(s):  
Robert West ◽  
Kerim Samedov ◽  
Amitabha Mitra ◽  
Paul W. Percival ◽  
Jean-Claude Brodovitch ◽  
...  
Keyword(s):  
Free Radicals ◽  
Density Functional ◽  
Muon Spin ◽  
Coupling Reaction ◽  
Transverse Field ◽  
Coupling Constants ◽  
Muon Spin Rotation ◽  
Functional Theory ◽  
Hyperfine Constant ◽  
Germanium Compounds

Transverse-field muon spin rotation (TF-μSR) spectra have been recorded for free radicals formed by positive muon irradiation of nine different divalent germanium compounds. Muon-electron hyperfine coupling constants (Aμ) were determined from the spectra and compared with values predicted from density functional theory molecular orbital (DFT-MO) calculations on the muoniated radicals formed by muonium addition to the germanium atom. The muon hyperfine constants for germylenes containing N–Ge bonds are generally quite large, from 593 to 942 MHz, indicating strong interaction between the muon and the unpaired electron in these radicals. The radical derived from one of the germylenes exhibited a significantly lower muon hyperfine constant, suggesting that in this case the muoniated germyl radical undergoes a coupling reaction to form a digermanyl radical, which is what is detected by μSR.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

2015 ◽  
Vol 143 (10) ◽  
pp. 104103 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Monica Camacho-Gonzalez ◽  
Alfonso Bendana-Castillo ◽  
Patricia Simon-Bastida ◽  
Patrizia Calaminici ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Spin ◽  
Density Functional ◽  
Spin Rotation ◽  
Functional Theory ◽  
Efficient Calculation

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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