Journal Article

FZJ-2023-03129

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Refined DFT＋ U method for computation of layered oxide cathode materials

Ting, Y.-Y.FZJ* ; Kowalski, P. M. (Corresponding author)FZJ*

2023
Elsevier New York, NY [u.a.]

This record in other databases:  

Please use a persistent id in citations: doi:10.1016/j.electacta.2023.141912

Abstract: Transition metal oxides are widely used as cathode materials in rechargeable Li-ion batteries. Here we test the performance of the parameter-free DFT＋ method for predicting the structural parameters and electronic configuration of three materials: , and mixed transition metal compounds. The obtained lattice parameters and band gaps are consistent with the more computationally demanding hybrid functionals and SCAN methods. We emphasize the importance of using a realistic representation of the orbitals to obtain the correct occupancy of these states, which are highly overestimated when the widely used atomic orbitals are applied as projectors. The applied here Wannier-type projectors result in correct occupancies, allowing for a decisive assignment of the oxidation states of cations and an improved description of the electronic structure. The applied scheme enhances predictive capabilities of the DFT＋ method for computation of electrochemically active compounds.

---

Contributing Institute(s):

1. IEK-13 (IEK-13)
2. JARA-ENERGY (JARA-ENERGY)
3. JARA - HPC (JARA-HPC)

Research Program(s):

1. 1215 - Simulations, Theory, Optics, and Analytics (STOA) (POF4-121) (POF4-121)

Appears in the scientific report 2023

---

Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---