R. Zosiamliana

2 Questions 5 Answers 0 Followers

Questions related from R. Zosiamliana

Can optical properties and thermoelectric properties be splitted between spin up and spin down channel using quantum espresso?

Dear all, I am working on the optical and thermoelectric properties on Heusler compounds. Based on QE-code, the above mentioned properties could be easily calculated for semi-conducting...

01 December 2023 7,111 2 View

Can anyone suggest how to freeze the constituent core atoms for surface study which are being cut from their bulk structure using Quantum espresso?

I'am using QE for surface study, however to preserve calculation timing and RAM usage, I need to fixed/freeze the atoms constituted by the central layer. For example, I cut FCC Co2FeSi along the...

19 June 2023 7,620 1 View