Universität zu Köln

Hermann, V., Altmeyer, M., Ebad-Allah, J., Freund, F., Jesche, A., Tsirlin, A. A., Hanfland, M., Gegenwart, P., Mazin, I. I., Khomskii, D. I., Valenti, R. and Kuntscher, C. A. (2018). Competition between spin-orbit coupling, magnetism, and dimerization in the honeycomb iridates: alpha-Li2IrO3 under pressure. Phys. Rev. B, 97 (2). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

Full text not available from this repository.

Abstract

Single-crystal x-ray diffraction studies with synchrotron radiation on the honeycomb iridate alpha-Li2IrO3 reveal a pressure-induced structural phase transition with symmetry lowering from monoclinic to triclinic at a critical pressure of P-c = 3.8 GPa. According to the evolution of the lattice parameters with pressure, the transition mainly affects the ab plane and thereby the Ir hexagon network, leading to the formation of Ir-Ir dimers. These observations are independently predicted and corroborated by our ab initio density functional theory calculations where we find that the appearance of Ir-Ir dimers at finite pressure is a consequence of a subtle interplay between magnetism, correlation, spin-orbit coupling, and covalent bonding. Our results further suggest that at P-c the system undergoes a magnetic collapse. Finally we provide a general picture of competing interactions for the honeycomb lattices A(2)MO(3) with A = Li, Na and M = Ir, Ru.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Hermann, V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Altmeyer, M. UNSPECIFIED UNSPECIFIED UNSPECIFIED Ebad-Allah, J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Freund, F. UNSPECIFIED UNSPECIFIED UNSPECIFIED Jesche, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Tsirlin, A. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Hanfland, M. UNSPECIFIED UNSPECIFIED UNSPECIFIED Gegenwart, P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Mazin, I. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED Valenti, R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Kuntscher, C. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-198380
DOI:	10.1103/PhysRevB.97.020104
Journal or Publication Title:	Phys. Rev. B
Volume:	97
Number:	2
Date:	2018
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2469-9969
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/19838