Suppression of magnetism under pressure in FeS: A DFT plus DMFT study / Ushakov A. V.,Shorikov A. O.,Anisimov V. I.,Baranov N. V.,Streltsov S. V. // PHYSICAL REVIEW B. - 2017. - V. 95, l. 20.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

We investigate the evolution of the magnetic properties in FeS under pressure and show that these cannot be explained solely in terms of the spin-state transition from a high to low spin state due to an increase of the crystal field. Using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), our calculations show that at normal conditions the Fe2+ ions are in the 3d(6) high-spin (S = 2) state, with some admixture of a 3d(7)L (S = 3/2) configuration, where L stands for the ligand hole. Suppressing the magnetic moment by uniform compression is related to a substantial increase in electron delocalization and occupation of several lower spin configurations. The electronic configuration of Fe ions cannot be characterized by a single ionic state, but only by a mixture of the 3d(7)L, 3d(8)L(2), and 3d(9)L(3) configurations at pressures similar to 7.5GPa. The local spin-spin correlation function shows well-defined local magnetic moment, corresponding to a large lifetime in the high spin state at normal conditions. Under pressure FeS demonstrates a transition to a mixed state with small lifetimes in each of the spin configurations.

Author keywords:

STRONGLY CORRELATED SYSTEMS; TRANSITION-METAL SULFIDES; MEAN-FIELD THEORY; HIGH-TEMPERATURE; ELECTRONIC-STRUCTURE; NEUTRON-DIFFRACTION; STOICHIOMETRIC FES; PHASE-TRANSITION; IRON SULFIDE; SPIN

DOI:

10.1103/PhysRevB.95.205116

Web of Science ID:

ISI:000401230600002

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY 11
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	205116
EISSN	2469-9969
Keywords-Plus	STRONGLY CORRELATED SYSTEMS; TRANSITION-METAL SULFIDES; MEAN-FIELD THEORY; HIGH-TEMPERATURE; ELECTRONIC-STRUCTURE; NEUTRON-DIFFRACTION; STOICHIOMETRIC FES; PHASE-TRANSITION; IRON SULFIDE; SPIN
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	ushakov@imp.uran.ru
ResearcherID-Numbers	Baranov, Nikolai/J-5042-2013
ORCID-Numbers	Baranov, Nikolai/0000-0002-9720-5314
Funding-Acknowledgement	Russian Science Foundation {[}14-22-00004]
Funding-Text	We are grateful to E. Kurmaev for various stimulating discussions on the electronic and magnetic properties of FeS and to J. McLeod for critical comments to the text of the paper. This work was supported by a grant of the Russian Science Foundation (Project No. 14-22-00004).
Number-of-Cited-References	62
Usage-Count-Last-180-days	13
Usage-Count-Since-2013	13
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	EU7QX