Mechanical stability of TiO2 polymorphs under pressure : ab initio calculations

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

titanium-dioxide

single-crystal

anatase tio2

solar-cells

hydrostatic-pressure

molecular-dynamics

elastic-constants

rutile

phase

water

Physics

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)