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Open Core
Date: 2017/02/26 05:14
Name: dch

Dear OpenMx Developers & Users,

I am interesting in calculations of electronic properties of Dy2Fe14B with open core approach to Dy-f state. Unfortunately, I could not find details of its implementation used in OpenmMX code, although some examples are provided in short description of OC pseudopotentials.

May I ask for some additional informations?

Best regards, DCH
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Re: Open Core ( No.1 )
Date: 2017/02/27 16:04
Name: dch

Hi,

Is it true that the magnetic moment for f-state of Dy is set by difference between initial charges for up and down spin states and then, used for construction of f-state electron density (in manner similar to "Density Functional Theory Applied to 4f and 5f Elements and Metallic
Compounds" M.Richter in Handbook_of_Magnetic_Materials, vol. 13) which corrects EX potential?

Best regards, DCH
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Re: Open Core ( No.2 )
Date: 2017/03/02 13:51
Name: T. Ozaki

Hi,

In the manual of Ver. 3.8, the tutorial can be found:
http://www.openmx-square.org/openmx_man3.8/node36.html

The charge density contributed by f-states can be fully spin-polarized
along the z-axis toward upward or downward using the scheme.

Regards,

TO
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