scholarly journals Chemical disorder determines the deviation of the Slater–Pauling rule for Fe2MnSi-based Heusler alloys: evidences from neutron diffraction and density functional theory

2016 ◽  
Vol 28 (47) ◽  
pp. 476002 ◽  
Author(s):  
J C G Tedesco ◽  
S S Pedro ◽  
R J Caraballo Vivas ◽  
C Cruz ◽  
V M Andrade ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Chemical Disorder

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations

2016 ◽  
Vol 18 (21) ◽  
pp. 14509-14519 ◽  
Author(s):  
Laura Lander ◽  
Marine Reynaud ◽  
Javier Carrasco ◽  
Nebil A. Katcho ◽  
Christophe Bellin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
Functional Theory ◽  
Electrochemically Active ◽  
Difference Fourier

The structure of electrochemically active Li1.5Fe(SO4)2 with difference Fourier maps highlighting the two lithium positions, which are also represented in the unit cell.

scholarly journals Understanding the origin of disorder in kesterite-type chalcogenides A2ZnBQ4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions

2019 ◽  
Vol 21 (35) ◽  
pp. 19311-19317 ◽  
Author(s):  
Panagiotis Mangelis ◽  
Alex Aziz ◽  
Ivan da Silva ◽  
Ricardo Grau-Crespo ◽  
Paz Vaqueiro ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Structural Features ◽  
Functional Theory

Neutron diffraction coupled with density functional theory provides new insights into the structural features of quaternary chaclogenides.

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