Microscopic stability mechanisms of a charge-ordered phase of La1.5Sr0.5NiO4 / Zakharov AY,Nikiforov AE,Smorkalov VA // PHYSICS OF THE SOLID STATE. - 2000. - V. 42, l. 8. - P. 1483-1487.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article

Abstract:

Using a pairwise potential approximation and a shell model, computer simulation is performed of a charge-ordered crystal phase of La1.5Sr0.5NiO4, in which Ni2+ and Ni3+ ions are arranged in staggered rows in perovskite layers. This phase is found to be stable, and, in the process of its formation, the contribution to the lowering of the total crystal energy from the charge rearrangement is smaller than that from the relaxation of the crystal structure (the structure of NiO2 layers, first of all) caused by this rearrangement. The decrease in the total energy is due to the long-range Coulomb interaction, predominantly the attraction between Ni3+ and oxygen ions in NiO2 layers. (C) 2000 MAIK ``Nauka/Interperiodica{''}.

Author keywords:

ELECTRONIC-STRUCTURE; LA2-XSRXCUO4; MODEL; TRANSITION; POLARONS; STATES; OXIDES; PLANE

DOI:

10.1134/1.1307057

Web of Science ID:

ISI:000088993400020

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	AUG
Publisher	AMER INST PHYSICS
Address	2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Language	English
Keywords-Plus	ELECTRONIC-STRUCTURE; LA2-XSRXCUO4; MODEL; TRANSITION; POLARONS; STATES; OXIDES; PLANE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	22
Usage-Count-Since-2013	1
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	348PG