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Mechanical stability of TiO2 polymorphs under pressure: ab initio calculations
Vise andre og tillknytning
2008 (engelsk)Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, nr 34Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

First-principles calculations using plane-wave basis sets and ultrasoft pseudopotentials have been performed to study the mechanical stabilities of the rutile, pyrite, fluorite and cotunnite phases of titanium dioxide (TiO2). For these polymorphs, we have calculated the equilibrium volumes, equations of state, bulk moduli and selected elastic constants. Compared to the three phases rutile, pyrite and fluorite, the recently discovered cotunnite phase shows the highest c(44) for all pressures considered. Cotunnite also shows the highest bulk modulus amongst the four studied phases at an ambient pressure of B-0 = 272 GPa.

sted, utgiver, år, opplag, sider
2008. Vol. 20, nr 34
Emneord [en]
titanium-dioxide, single-crystal, anatase tio2, solar-cells, hydrostatic-pressure, molecular-dynamics, elastic-constants, rutile, phase, water
Identifikatorer
URN: urn:nbn:se:kth:diva-17754DOI: 10.1088/0953-8984/20/34/345218ISI: 000258317600021Scopus ID: 2-s2.0-56349124343OAI: oai:DiVA.org:kth-17754DiVA, id: diva2:335799
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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