Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Correlation induced paramagnetic ground state in FeAl.

P Mohn1, C Persson, P Blaha

  • 1Department of Physics, University of Uppsala, Uppsala, Sweden.

Physical Review Letters
|November 3, 2001
PubMed
Summary

The iron-aluminum (FeAl) compound is experimentally nonmagnetic. Density functional theory calculations with correlation correction (LDA+U) reveal a nonmagnetic ground state for FeAl, resolving a long-standing theoretical discrepancy.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces.

Nano letters·2026
Same author

Longitudinal Speech Outcome at 5 and 10 Years in UCLP: Influence of Speech Therapy and Secondary Velopharyngeal Surgery.

The Cleft palate-craniofacial journal : official publication of the American Cleft Palate-Craniofacial Association·2024
Same author

van der Waals induced ice growth on partially melted ice nuclei in mist and fog.

Physical chemistry chemical physics : PCCP·2023
Same author

Perspectives on weak interactions in complex materials at different length scales.

Physical chemistry chemical physics : PCCP·2023
Same author

Scandcleft randomized trials of primary surgery for unilateral cleft lip and palate: Speech proficiency at 10 years of age.

International journal of language & communication disorders·2022
Same author

Can Cobalt(II) and Chromium(III) Ions Released from Joint Prostheses Influence the Friction Coefficient?

ACS biomaterials science & engineering·2021

Area of Science:

  • Solid State Physics
  • Computational Materials Science
  • Quantum Chemistry

Background:

  • The intermetallic compound iron-aluminum (FeAl) is experimentally observed to be nonmagnetic.
  • Conventional density functional theory (DFT) calculations, specifically the local density approximation (LDA), predict a ferromagnetic ground state for FeAl.
  • This discrepancy between experimental observation and theoretical prediction has been a persistent challenge in condensed matter physics.

Purpose of the Study:

  • To resolve the theoretical discrepancy regarding the magnetic ground state of FeAl.
  • To investigate the role of electron correlation in determining the magnetic properties of FeAl.
  • To identify the computational parameters necessary for accurate FeAl magnetism prediction.

Main Methods:

Related Experiment Videos

  • Utilizing density functional theory with added correlation correction (LDA+U) in two distinct implementations.
  • Systematically varying the Coulomb interaction parameter (U) to observe its effect on the electronic structure.
  • Analyzing the energy bands and magnetic moments at the iron (Fe) sites.

    • Main Results:

    • The LDA+U scheme successfully predicts a nonmagnetic ground state for FeAl when the correlation parameter U is greater than or equal to 3.7 eV.
    • The disappearance of the magnetic moment is attributed to the differential impact of the U parameter on the Fe-t(2g) and Fe-e(g) electronic manifolds.
    • A magnetic solution reappears for very large U values, consistent with strong correlation physics.

    Conclusions:

    • The LDA+U method, with appropriate correlation correction, accurately reproduces the experimentally observed nonmagnetic ground state of FeAl.
    • Electron correlation plays a crucial role in determining the magnetic properties of FeAl, and its accurate treatment is essential for theoretical predictions.
    • This study provides a robust computational approach for predicting the magnetic behavior of correlated materials.