Dear Poonam Sharma,
> ...in the research papers, I observed that they mention that the U parameter > they applying on the La 4f shell. Which papers are you referring too? In our paper [1] we also applied Hubbard U to La-4f states. Even though La-4f states are empty, the Hubbard U correction helps to move them to higher energies and improve the agreement with the near edge x-ray absorption fine structure experiments. Best, Iurii [1] Iurii Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, and Daniele Passerone, "Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations", Phys. Rev. Research 2, 033265 (2020). https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.033265 -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of poonamsharma <[email protected]> Sent: Saturday, August 28, 2021 1:46:33 AM To: Quantum ESPRESSO users Forum Subject: [QE-users] Small query about U parameter. Dear users, I have one query about the on-site Coulomb interaction parameter apply to the La system. For La, the electronic configuration is [xe] 6s2 5d1 and in the research papers, I observed that they mention that the U parameter they applying on the La 4f shell. While in the electronic configuration we don't have 4f state also in pseudopotential the occupancy is something like 5d: 0.9999 and in 4f: 0.0001 (as the pseudopotential mention in the paper) I am doubtful how this U interaction applies on the 4f. I'll be very thankful for clarifying this doubt. Thanks and regards, Poonam Sharma ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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