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Polarization switching in PbTiO3: an ab initio finite element simulation

✍ Scribed by E.B. Tadmor; U.V. Waghmare; G.S. Smith; E. Kaxiras

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
391 KB
Volume
50
Category
Article
ISSN
1359-6454

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Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation
✍ Chinapong Kritayakornupong 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB 👁 2 views

## Abstract A hybrid __ab initio__ QM/MM molecular dynamics simulation at the Hartree‐Fock level has been performed to investigate structural and dynamical parameters of the V^3+^ ion in dilute aqueous solution. A distorted octahedral structure with the average V^3+^‐O distance of 1.99 Å is evaluat