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7 papers · 2 filters
First Principles explanation of the positive Seebeck coefficient of lithium
Bin Xu, Matthieu J. Verstraete
Lithium is one of the simplest metals, with negative charge carriers and a close reproduction of free electron dispersion. Experimentally, however, Li is one of a handful of elemen…
Geometric Ferroelectricity in Fluoro-Perovskites
A. C. Garcia-Castro, N. A. Spaldin, A. H. Romero +1
We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskite…
First-principles study of the lattice dynamical properties of strontium ruthenate
Naihua Miao, Nicholas C Bristowe, Bin Xu +2
By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance facto…
AC vs. DC Electrophoretic Deposition of Hydroxyapatite on Titanium
V. Ozhukil Kollatha, Q. Chen, R. Closset +5
The bio-inertness of titanium and its alloys attracts their use as bone implants. However a bioactive coating is usually necessary for improving the bone bonding of such implants.…
Electric control of the magnetization in BiFeO/LaFeO superlattices
Zeila Zanolli, Jacek C. Wojdel, Jorge Iniguez +1
First-principles techniques are used to investigate the behavior of BiFeO/LaFeO perovskite oxide superlattices epitaxially grown on a (001)-SrTiO substrate. The cal…
Improper ferroelectricity and multiferroism in 2HBaMnO
Julien Varignon, Philippe Ghosez
Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high temperature P63/mmc structure, the compou…