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Updated: Jan 5, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First principles density functional+U pseudopotential study on the electronic structure of layered perovskite
Tomoyuki Hamada1,2, Masatoshi Sugimasa3, Yuuichi Satsu3
1Research and Development Group, Hitachi Ltd., 1-280, Higashi-koigakubo, Kokubunji-shi, Tokyo, 185-8601, Japan.
None:
The electronic, magnetic and crystal structures of layered perovskite oxide LaSr3Fe3O10 (LSFO) in the Ruddlesden-Popper structure were studied from first principles using the density functional theory (DFT)+U pseudopotential (PP) method and a self-consistent constrained DFT technique (Hamada and Ohno 2019 J. Phys.: Condens. Matter 31 065501). Using this technique, the magnetic structure of LSFO was determined to be antiferromagnetic and an effective Hubbard on-site interaction parameter for Fe 3d electrons, U eff(Fe3d ) = 6.08 eV was identified for LSFO. The DFT+U PP calculations of LSFO models using this U eff(Fe3d ) value reproduced the experimentally observed metallic characteristics and crystal structure of LSFO, demonstrating the correct determination of the U eff(Fe3d ) value of the large and complex LSFO material. The first-principles DFT+U calculation of large and complex strongly-correlated systems was enabled using the self-consistent constrained DFT technique.
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