Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements

Journal of Chemical Physics

Volumn 140, Issue 3, 2014, Pages

  Pascal, Tod A ^a   Boesenberg, Ulrike ^a,e   Kostecki, Robert ^a   Richardson, Thomas J ^a   Weng, Tsu Chien ^b   Sokaras, Dimosthenis ^b   Nordlund, Dennis ^b   McDermott, Eamon ^c   Moewes, Alexander ^c   Cabana, Jordi ^a,d   Prendergast, David ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c UNIVERSITY OF SASKATCHEWAN   (Canada)

^d UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

^e DESY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXCITED STATES; LITHIUM METALLOGRAPHY; LITHIUM-ION BATTERIES; MOLECULAR DYNAMICS; NITROGEN COMPOUNDS; X RAY ABSORPTION;

AB INITIO MOLECULAR DYNAMICS SIMULATION; FIRST-PRINCIPLES APPROACHES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; MULTI-COMPONENT SYSTEMS; RAMAN MEASUREMENTS; SPECTRAL LINE SHAPE; STRUCTURAL DISTORTIONS; TEMPERATURE-INDUCED;

LITHIUM COMPOUNDS;

EID: 84893283245     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4856835     Document Type: Article

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