[QE-users] Small query about U parameter.

[Iurii TIMROV]

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 <users-bounces at lists.quantum-espresso.org> on behalf of poonamsharma <poonamkaushik40 at gmail.com>
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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