A magnetically controllable metastable LiSeHFeO isomer: an ab-initio investigation from bulk to film

Feng, Qingguo

doi:10.1007/s10853-020-05413-9

Cited by 6 publications

(1 citation statement)

References 34 publications

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“…Within this scheme, the U and J are derived from the Slater integrals, which are obtained from the charge densities by approximating the isotropic screened Coulomb interaction in a form of Yukawa potential. The validation of this scheme has been examined in several works [35,39,40]. The achieved results of U and J for iron polynitrides are listed in table 1.…”

Section: Resultsmentioning

confidence: 99%

First principles investigation of electron correlation and Lifshitz transition within iron polynitrides

Feng¹

2020

J. Phys.: Condens. Matter

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Metal poly-nitrogen compounds are gaining great interests as potential high energy density materials. Several iron polynitrides have been recently synthesized and investigated under high pressure (2018 Nature Communications 9 2756). In this work the electron correlations within these iron poly-nitrogen compounds were self-consistently determined, benchmarked with those obtained from linear response approach. Along with the increase of the concentration of nitrogen, the Coulomb interaction strengths show a monotonic decrease, where FeN and FeN2 are antiferromagnetic and the others are ferromagnetic. Then the electron correlation is studied along with the pressure, where the electrons are more delocalized as pressure becomes higher. One electronic topological transition was found for FeN2, owing to a breaking of symmetry of spin and a transition of magnetism induced by a structural change. The band structure, densities of states, Fermi surface and absorption spectra were calculated and discussed.

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Section: Resultsmentioning

confidence: 99%