Top Page > Browsing
CDDF Material Type
Date: 2024/05/22 11:13
Name: Vipin Kumar

Dear OpenMX developers and Users,
While calculating the optical conductivity and dielectric function using CDDF scheme we set

CDDF.material_type 0 OR 1

0 is for insulators only

1 is for insulator and metal both

How about semiconductors with gaps between 0.2eV to 3.5 eV. What value do we need to choose for CDDF.material_type?

Thanks for the clarification.

Best,
Vipin
メンテ
Page: [1]

Re: CDDF Material Type ( No.1 )
Date: 2024/05/22 23:10
Name: Yung-Ting Lee

Dear Vipin,

[1]
CDDF.material_type 1 is the general case for calculating complete optical conductivity.

CDDF.material_type 0 is the special case for insulators to calculate optical conductivity
because some states do not need to be counted.
The speed of optical conductivity calculations will be faster.

[2]
(1) For 0.2 eV or small gaps case, one may use "1" for optical conductivity calculations.
(2) For > 1.0 eV case, one may try to use "0" for optical conductivity calculations.

[3]
It also depends on electronic temperature due to Fermi-Dirac distribution.
"CDDF.material_type 1" is a good option for calculating complete optical conductivity.

Best regards,
YT Lee
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie