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Electron correlation and spin-orbit coupling effects in US3 and USe3.

Yu Yang1, Wei Yang, Ping Zhang

  • 1LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, People's Republic of China.

The Journal of Chemical Physics
|December 13, 2012
PubMed
Summary

Density functional theory (DFT)+U calculations reveal essential electron correlation and spin-orbit coupling (SOC) effects in US(3) and USe(3). These antiferromagnetic insulators exhibit distinct band gaps and electronic properties, aligning with experimental findings.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Uranium chalcogenides like US(3) and USe(3) exhibit complex electronic behaviors.
  • Understanding electron correlation and spin-orbit coupling (SOC) is crucial for predicting their properties.

Purpose of the Study:

  • Investigate electron correlation and SOC effects in US(3) and USe(3) using DFT+U.
  • Determine the ground-state electronic, mechanical, and Raman properties of these materials.

Main Methods:

  • Systematic density functional theory (DFT)+U calculations.
  • Inclusion of the U term to account for strong correlation effects.
  • Incorporation of spin-orbit coupling (SOC) to refine electronic structure.

Main Results:

  • The U term is essential for obtaining accurate energy band gaps, highlighting strong 5f electron correlation in uranium.
  • SOC has a minor effect on band gaps but significantly alters band shapes near the Fermi energy.
  • US(3) exhibits a direct band gap, while USe(3) has an indirect band gap.
  • Both materials are predicted to be antiferromagnetic insulators, consistent with experimental data.

Conclusions:

  • DFT+U with SOC provides accurate predictions for the electronic and magnetic properties of US(3) and USe(3).
  • The interplay of electron correlation and SOC dictates the distinct electronic band structures of these materials.
  • Calculated properties offer insights for potential applications and further experimental investigations.