First-principles study of spontaneous polarization in multiferroic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Bi</mml:mi><mml:mi mathvariant="normal">Fe</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

B. Neaton, Jeffrey; Ederer, Claude; V. Waghmare, Umesh; A. Spaldin, Nicola; M. Rabe, Karin

doi:10.1103/physrevb.71.014113

Public

First-principles study of spontaneous polarization in multiferroic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Bi</mml:mi><mml:mi mathvariant="normal">Fe</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Shared by NobleBlocks on Jan 26, 2005 • 12:00 AM UTC

Authors:

Jeffrey B. Neaton

Claude Ederer

Umesh V. Waghmare

Abstract

The ground-state structural and electronic properties of ferroelectric $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ are calculated using density functional theory within the local spin-density approximation (LSDA) and the $\mathrm{LSDA}+U$ method. The crystal structure is computed to be rhombohedral wit...

Subject

Ferroelectricity

Antiferromagnetism

Multiferroics

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