Microscopic magnetic modeling for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>S</mml:mi><mml:mspace width="0.16em" /><mml:mo>=</mml:mo><mml:mspace width="0.16em" /><mml:mfrac><mml:mn>1</mml:mn><mml:mn>2</mml:mn></mml:mfrac></mml:mrow></mml:math>alternating-chain compounds<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>Na</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>…
Abstract
The spin-1/2 alternating Heisenberg chain system {\mathrm{Na}}_{3}{\mathrm{Cu}}_{2}{\mathrm{SbO}}_{6}features two relevant exchange couplings: {J}_{1a}within the structural Cu{}_{2}{}_{6}dimers and {J}_{1b}between the dimers. Motivated by the controversially discussed nature of {J}_{1a} we perform extensive density-functional-theory (DFT) calculations, including DFT + Uand hybrid functionals. Fits to the experimental...
Paper Details
Title
Microscopic magnetic modeling for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>S</mml:mi><mml:mspace width="0.16em" /><mml:mo>=</mml:mo><mml:mspace width="0.16em" /><mml:mfrac><mml:mn>1</mml:mn><mml:mn>2</mml:mn></mml:mfrac></mml:mrow></mml:math>alternating-chain compounds<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>Na</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>…
Published Date
May 2, 2014
Journal
Volume
89
Issue
17
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