Literature DB >> 30500246

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism.

Yuhao Fu1, David J Singh1.   

Abstract

We find that the recently developed self-consistent and appropriately normed meta-generalized gradient approximation, which has been found to provide highly accurate results for many materials, is, however, not able to describe the stability and properties of phases of Fe important for steel. This is due to an overestimated tendency toward magnetism and exaggeration of magnetic energies, which we also find in other transition metals.

Entities:  

Year:  2018        PMID: 30500246     DOI: 10.1103/PhysRevLett.121.207201

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  1 in total

1.  Realization of Lieb lattice in covalent-organic frameworks with tunable topology and magnetism.

Authors:  Bin Cui; Xingwen Zheng; Jianfeng Wang; Desheng Liu; Shijie Xie; Bing Huang
Journal:  Nat Commun       Date:  2020-01-02       Impact factor: 14.919

  1 in total

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