CASTEP --Construct FM and AFM calculations for two vacancy defects ?

05 January 2022 0 4K Report

How to Construct AFM and FM magnetic ordering in CASTEP code implemented in materials studio software?

In rutile TiO2, I want to calculate the ferromagnetic coupling and antiferromagnetic coupling of two Oxygen vacancies (VO), calculate Curie temperature through ΔE=EFM-EAFM,

Could ayone please explain how to construct ferromagnetic coupling and antiferromagnetic coupling containing two VO in materials studio software？

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