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The Journal of Chemical Physics : Magnetic exchange couplings from noncollinear spin density functional perturbation theory

By Juan E. Peralta and Veronica Barone

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Book Id: WPLBN0002169488
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 19 November 2008

Title: The Journal of Chemical Physics : Magnetic exchange couplings from noncollinear spin density functional perturbation theory  
Author: Juan E. Peralta and Veronica Barone
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Peralta And Veronica Barone, J. E. (n.d.). The Journal of Chemical Physics : Magnetic exchange couplings from noncollinear spin density functional perturbation theory. Retrieved from http://www.comicbooklibrary.org/


Description
Description: We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin density functional calculations. The method employs the second derivative of the total Kohn–Sham energy of a single reference state, in contrast to approximations based on Kohn–Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the transition from a low-spin to a high-spin state, and it utilizes a perturbation scheme for the evaluation of magnetic exchange couplings. The latter simplifies the way these parameters are predicted using first principles: It avoids the nontrivial search for different spin states that needs to be carried out in energy difference methods, and it opens the possibility of “black-boxifying” the extraction of exchange couplings from density functional theory calculations. We present proof of concept calculations of magnetic exchange couplings in the H–He–H model system and in an oxovanadium bimetallic complex where the results can be intuitively rationalized.

 
 



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