Dear Pwscf Users- Can anyone offer advice on how best to measure the nature of Li bonding in LiC6? I've used projwfc.x to calculat the pDOS of the valence Li electron in a relaxed LiC6 structure, and I find the results surprising. If I use a gga ps, I find that the valence Li electron in LiC6 has an approximately 55% overlap with it's free valence states, and an approximately 69% overlap if I use an lda ps with a semi-core. Many studies show the charge transfer from Li to C in LiC6 to be almost complete--i.e., the Li is essentially fully ionized--hence my surprise at the pDOS results.
Can anyone offer alternate method(s) by which I can assess the relative covalent vs. ionic nature of Li bonding in this structure? Thank you, -Yaser Rehem Rehem Research & Consulting (a.k.a. Yaser working in his basement :-)
