Mixed valence state

Posted on : November 01, 2016 (Tue) 18:03:52

by Andrei Baranovskiy

Dear Professor Akai,

Could clarify to me one moment?
I'd like to ask is it possible to modulate the mixing valence state within your method ? I am going to start the Kondo/mixed valence calculation and I am interesting could I create an atom which is a mixture of two ones with different valence ?
For example, is it possible to dope Yb2+ with Yb3+ ?

Thank you in advance for you answer.
Best regards,
Andrei.

[Re:03] Mixed valence state

Posted on : November 03, 2016 (Thu) 00:52:45

by Rkhioui

no Comment

[Re:02] Mixed valence state

Posted on : November 01, 2016 (Tue) 22:02:12

by Andrei Baranovskiy

Thank you very much.
Andrei.

[Re:01] Mixed valence state

Posted on : November 01, 2016 (Tue) 18:18:23

by Administrator

Dear Andrei,
yes, it is possible. In such cases, you have to use KKR-CPA and make a kind of alloy analogy for the mixed valence states. In the program, the core configuration is determined by subroutine "corcnf" and "chkcnf". You have to modify the data there and can get either 2+ or 3+ states. For the valence mixing, you need both 2+ and 3+. For this reason, you have to modify the program so as to deal with both the configuration simultaneously. This needs some work.

KKR admistrator