Disturbing the dimers: Electron and hole doping in the intermetallic insulator FeGa3

Antia S. Botana, Yundi Quan, Warren E. Pickett

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Insulating FeGa3 poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The insulating gap can be described comparably well in either the weakly correlated limit or the strongly correlated limit within density functional theory viewpoints, where the latter corresponds to singlet formation on the Fe2 dimers. Though most of the calculated occupied Wannier functions are an admixture of Fe 3d and Ga 4s or 4p states, there is a single bonding-type Wannier function per spin centered on each Fe2 dimer. Density functional theory methods have been applied to follow the evolution of the magnetic properties and electronic spectrum with doping, where unusual behavior is observed experimentally. Both electron and hole doping are considered, by Ge and Zn on the Ga site, and by Co and Mn on the Fe site, the latter introducing direct disturbance of the Fe2 dimer. Results from weakly and strongly correlated pictures are compared. Regardless of the method, magnetism including itinerant phases appears readily with doping. The correlated picture suggests that in the low doping limit Mn (for Fe) produces an in-gap hole state, while Co (for Fe) introduces a localized electronic gap state.

Original languageEnglish (US)
Article number155134
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number15
DOIs
StatePublished - Oct 20 2015
Externally publishedYes

Fingerprint

Dimers
Intermetallics
intermetallics
dimers
Doping (additives)
insulators
Electrons
Density functional theory
electrons
density functional theory
Magnetism
admixtures
electronics
electronic spectra
Magnetic properties
disturbances
occurrences
magnetic properties
Atoms
atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Disturbing the dimers : Electron and hole doping in the intermetallic insulator FeGa3. / Botana, Antia S.; Quan, Yundi; Pickett, Warren E.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 92, No. 15, 155134, 20.10.2015.

Research output: Contribution to journalArticle

@article{a9a1366c329f4ef094b3dadc892976bd,
title = "Disturbing the dimers: Electron and hole doping in the intermetallic insulator FeGa3",
abstract = "Insulating FeGa3 poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The insulating gap can be described comparably well in either the weakly correlated limit or the strongly correlated limit within density functional theory viewpoints, where the latter corresponds to singlet formation on the Fe2 dimers. Though most of the calculated occupied Wannier functions are an admixture of Fe 3d and Ga 4s or 4p states, there is a single bonding-type Wannier function per spin centered on each Fe2 dimer. Density functional theory methods have been applied to follow the evolution of the magnetic properties and electronic spectrum with doping, where unusual behavior is observed experimentally. Both electron and hole doping are considered, by Ge and Zn on the Ga site, and by Co and Mn on the Fe site, the latter introducing direct disturbance of the Fe2 dimer. Results from weakly and strongly correlated pictures are compared. Regardless of the method, magnetism including itinerant phases appears readily with doping. The correlated picture suggests that in the low doping limit Mn (for Fe) produces an in-gap hole state, while Co (for Fe) introduces a localized electronic gap state.",
author = "Botana, {Antia S.} and Yundi Quan and Pickett, {Warren E.}",
year = "2015",
month = "10",
day = "20",
doi = "10.1103/PhysRevB.92.155134",
language = "English (US)",
volume = "92",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "15",

}

TY - JOUR

T1 - Disturbing the dimers

T2 - Electron and hole doping in the intermetallic insulator FeGa3

AU - Botana, Antia S.

AU - Quan, Yundi

AU - Pickett, Warren E.

PY - 2015/10/20

Y1 - 2015/10/20

N2 - Insulating FeGa3 poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The insulating gap can be described comparably well in either the weakly correlated limit or the strongly correlated limit within density functional theory viewpoints, where the latter corresponds to singlet formation on the Fe2 dimers. Though most of the calculated occupied Wannier functions are an admixture of Fe 3d and Ga 4s or 4p states, there is a single bonding-type Wannier function per spin centered on each Fe2 dimer. Density functional theory methods have been applied to follow the evolution of the magnetic properties and electronic spectrum with doping, where unusual behavior is observed experimentally. Both electron and hole doping are considered, by Ge and Zn on the Ga site, and by Co and Mn on the Fe site, the latter introducing direct disturbance of the Fe2 dimer. Results from weakly and strongly correlated pictures are compared. Regardless of the method, magnetism including itinerant phases appears readily with doping. The correlated picture suggests that in the low doping limit Mn (for Fe) produces an in-gap hole state, while Co (for Fe) introduces a localized electronic gap state.

AB - Insulating FeGa3 poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The insulating gap can be described comparably well in either the weakly correlated limit or the strongly correlated limit within density functional theory viewpoints, where the latter corresponds to singlet formation on the Fe2 dimers. Though most of the calculated occupied Wannier functions are an admixture of Fe 3d and Ga 4s or 4p states, there is a single bonding-type Wannier function per spin centered on each Fe2 dimer. Density functional theory methods have been applied to follow the evolution of the magnetic properties and electronic spectrum with doping, where unusual behavior is observed experimentally. Both electron and hole doping are considered, by Ge and Zn on the Ga site, and by Co and Mn on the Fe site, the latter introducing direct disturbance of the Fe2 dimer. Results from weakly and strongly correlated pictures are compared. Regardless of the method, magnetism including itinerant phases appears readily with doping. The correlated picture suggests that in the low doping limit Mn (for Fe) produces an in-gap hole state, while Co (for Fe) introduces a localized electronic gap state.

UR - http://www.scopus.com/inward/record.url?scp=84944754890&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84944754890&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.92.155134

DO - 10.1103/PhysRevB.92.155134

M3 - Article

AN - SCOPUS:84944754890

VL - 92

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 15

M1 - 155134

ER -