Electronic structure study of triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4: Photoemission spectroscopy and Hartree-Fock calculations

K. Takubo, Takashi Mizokawa, Y. Nambu, S. Nakatsuji

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We have studied the electronic structure of the Fe and Ni triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4 using photoemission spectroscopy measurements, configuration-interaction calculations on FeS6 and NiS6 cluster models, and unrestricted Hartree-Fock calculations on FeS2 and NiS2 triangular lattices. The cluster-model analysis of the Fe2p core-level spectra shows that the S3p to Fe3d charge-transfer energy Δ is ∼2.5 eV in FeGa2 S4 and Fe2 Ga2 S5, in contrast to the small Δ (∼-1 eV) found in NiGa2 S4. The relationship between the Δ value and the superexchange pathway has been examined using the unrestricted Hartree-Fock calculations. In FeGa2 S4 and Fe2 Ga2 S5, the superexchange interaction between the nearest-neighbor sites is dominant while that between the third-nearest-neighbor sites is enhanced in NiGa2 S4.

Original languageEnglish
Article number134422
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number13
DOIs
Publication statusPublished - 2009 Apr 20
Externally publishedYes

Fingerprint

Photoelectron spectroscopy
Electronic structure
photoelectric emission
electronic structure
spectroscopy
Core levels
configuration interaction
Charge transfer
charge transfer
interactions
energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

@article{4aacf08ae458488e8fd2dc4a6bff9cab,
title = "Electronic structure study of triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4: Photoemission spectroscopy and Hartree-Fock calculations",
abstract = "We have studied the electronic structure of the Fe and Ni triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4 using photoemission spectroscopy measurements, configuration-interaction calculations on FeS6 and NiS6 cluster models, and unrestricted Hartree-Fock calculations on FeS2 and NiS2 triangular lattices. The cluster-model analysis of the Fe2p core-level spectra shows that the S3p to Fe3d charge-transfer energy Δ is ∼2.5 eV in FeGa2 S4 and Fe2 Ga2 S5, in contrast to the small Δ (∼-1 eV) found in NiGa2 S4. The relationship between the Δ value and the superexchange pathway has been examined using the unrestricted Hartree-Fock calculations. In FeGa2 S4 and Fe2 Ga2 S5, the superexchange interaction between the nearest-neighbor sites is dominant while that between the third-nearest-neighbor sites is enhanced in NiGa2 S4.",
author = "K. Takubo and Takashi Mizokawa and Y. Nambu and S. Nakatsuji",
year = "2009",
month = "4",
day = "20",
doi = "10.1103/PhysRevB.79.134422",
language = "English",
volume = "79",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - Electronic structure study of triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4

T2 - Photoemission spectroscopy and Hartree-Fock calculations

AU - Takubo, K.

AU - Mizokawa, Takashi

AU - Nambu, Y.

AU - Nakatsuji, S.

PY - 2009/4/20

Y1 - 2009/4/20

N2 - We have studied the electronic structure of the Fe and Ni triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4 using photoemission spectroscopy measurements, configuration-interaction calculations on FeS6 and NiS6 cluster models, and unrestricted Hartree-Fock calculations on FeS2 and NiS2 triangular lattices. The cluster-model analysis of the Fe2p core-level spectra shows that the S3p to Fe3d charge-transfer energy Δ is ∼2.5 eV in FeGa2 S4 and Fe2 Ga2 S5, in contrast to the small Δ (∼-1 eV) found in NiGa2 S4. The relationship between the Δ value and the superexchange pathway has been examined using the unrestricted Hartree-Fock calculations. In FeGa2 S4 and Fe2 Ga2 S5, the superexchange interaction between the nearest-neighbor sites is dominant while that between the third-nearest-neighbor sites is enhanced in NiGa2 S4.

AB - We have studied the electronic structure of the Fe and Ni triangular lattices in FeGa2 S4, Fe2 Ga2 S5, and NiGa2 S4 using photoemission spectroscopy measurements, configuration-interaction calculations on FeS6 and NiS6 cluster models, and unrestricted Hartree-Fock calculations on FeS2 and NiS2 triangular lattices. The cluster-model analysis of the Fe2p core-level spectra shows that the S3p to Fe3d charge-transfer energy Δ is ∼2.5 eV in FeGa2 S4 and Fe2 Ga2 S5, in contrast to the small Δ (∼-1 eV) found in NiGa2 S4. The relationship between the Δ value and the superexchange pathway has been examined using the unrestricted Hartree-Fock calculations. In FeGa2 S4 and Fe2 Ga2 S5, the superexchange interaction between the nearest-neighbor sites is dominant while that between the third-nearest-neighbor sites is enhanced in NiGa2 S4.

UR - http://www.scopus.com/inward/record.url?scp=67650333032&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67650333032&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.79.134422

DO - 10.1103/PhysRevB.79.134422

M3 - Article

AN - SCOPUS:67650333032

VL - 79

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 13

M1 - 134422

ER -