Electronic and magnetic properties of theTi5O9Magnéli phase

Autor:	Ivetta Slipukhina, Marijana Ležaić
Rok vydání:	2014
Předmět:	Materials science Condensed matter physics Spins Ab initio quantum chemistry methods Band gap Phase (matter) Ab initio Order (ring theory) Charge (physics) Condensed Matter Physics Electronic Optical and Magnetic Materials Ion
Zdroj:	Physical Review B. 90
ISSN:	1550-235X 1098-0121
DOI:	10.1103/physrevb.90.155133
Popis:	Structural, electronic, and magnetic properties of ${\mathrm{Ti}}_{5}{\mathrm{O}}_{9}$ have been studied by ab initio methods in low-, intermediate-, and high-temperature phases. We have found the charge and orbital order in all three phases to be nonunique, and the formation of ${\mathrm{Ti}}^{3+}\text{\ensuremath{-}}{\mathrm{Ti}}^{3+}$ bipolaronic states less likely as compared to ${\mathrm{Ti}}_{4}{\mathrm{O}}_{7}$. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at ${\mathrm{Ti}}^{3+}$ ions might at least partially be responsible for the changes in conductivity of this material.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7b5f286e08a58f7ad317ade50874e60e https://doi.org/10.1103/physrevb.90.155133 Zobrazit plný text záznamu