Anomalously large spin-dependent electron correlation in the nearly half-metallic ferromagnet 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

Fujiwara, Hirokazu; Terashima, Kazuhiko; Otsuki, Junya; Takemori, Nayuta; Jeschke, Harald O.; Wakita, Takanori; Yano, Yuko; Hosoda, Wataru; Kataoka, Noriyuki; Teruya, Atsushi; Kakihana, Masashi; Hedo, Masato; Nakama, Takao; Ōnuki, Yoshichika; Yaji, Koichiro; Harasawa, Ayumi; Kuroda, Kenta; Shin, Shik; Horiba, Koji; Kumigashira, Hiroshi; Muraoka, Yuji; Yokoya, Takayoshi

doi:10.1103/physrevb.106.085114

Cited by 3 publications

(4 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We now discuss the evolution of the electronic structure near the Fermi level in the ferromagnetic phase of these compounds as a function of Fe concentration, which is shown in figure 2 for the case of LDA. We find that the x = 0 compound CoS 2 is not a half metal within LDA, in agreement with previous theoretical [3,4] and spin-resolved ARPES [13] study. Our calculations using relaxed atomic positions find minorityspin electron pockets around both the Γ (0, 0, 0) and R ( 1 2 , 1 2 , 1 2 ) points.…”

Section: Resultssupporting

confidence: 92%

“…Our calculations using relaxed atomic positions find minorityspin electron pockets around both the Γ (0, 0, 0) and R ( 1 2 , 1 2 , 1 2 ) points. This differs from early LDA results that only find the pocket around R [3,4], but agrees with the recent ARPES results [11,13].…”

Section: Resultssupporting

confidence: 77%

“…The electronic structure of CoS 2 has previously been studied in detail using DFT calculations [3,4,12,13,18,19]. We briefly recapitulate the general features of the non-spinpolarized LDA band structure in the energy range −9 to 3 eV where the S 3p and Co 3d states responsible for bonding are present.…”

Section: Resultsmentioning

confidence: 99%

“…Polarized neutron diffraction experiments show that occupancy of the minority-spin e g states is required to describe the magnetization distribution in the ferromagnetic phase [9]. Photoemission spectra also suggest that some minority-spin e g states lie below the Fermi level [10], and this has been confirmed by subsequent angle resolved photoemission spectroscopy (ARPES) experiments [11][12][13].…”

Section: Introductionmentioning

confidence: 82%

See 3 more Smart Citations

Minority-spin conducting states in Fe substituted pyrite CoS₂

Mukherjee,

Subedi

2023

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

There has been a longstanding debate whether the pyrite CoS2 or its alloys with FeS2 are half metallic. We argue using first principles calculations that there is a finite occupation of minority-spin states at the Fermi level throughout the series Co 1 − x Fe x S2. Although the exchange–correlation functional influences the specifics of the electronic structure, we observe a similar trend with increasing Fe concentration in both local density approximation and generalized gradient approximation calculations. Specifically, even as band filling is decreased through Fe substitution, the lowest-lying conduction band in the minority-spin channel broadens such that these states keep getting lowered relative to the Fermi level, which is contrary to the expectations from a rigid band picture. Furthermore, the exchange splitting decreases as more Co atoms are replaced by Fe, and this again brings the minority-spin states closer to the Fermi level. These two mechanisms, in conjunction with the experimental observation that minority-spin bands cross the Fermi level in stoichiometric CoS2, indicate that minority-spin charge carriers will always be present in Co 1 − x Fe x S2.

show abstract

Section: Resultssupporting

confidence: 92%