Graphite intercalation compounds under pressure: A first-principles density functional theory study

2007 ◽  
Vol 75 (8) ◽  
Author(s):  
Gábor Csányi ◽  
Chris J. Pickard ◽  
B. D. Simons ◽  
R. J. Needs
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Intercalation Compounds ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Graphite Intercalation

Density Functional Theory of Interplane Cohesion in Graphite and Graphite Intercalation Compounds

1982 ◽  
Vol 20 ◽  
Author(s):  
D.P. Divincenzo ◽  
E.J. Mele
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Qualitative Agreement ◽  
Density Functional ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Lattice Constants ◽  
Pure Graphite ◽  
Graphite Intercalation

ABSTRACTWe employ density functional theory to study structural energies in pure graphite, Li-graphite, and K-graphite. Qualitative agreement with experiment is obtained for the carbon plane binding energy, lattice constants, compressibilities, and in-plane alkali-alkali potentials.

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