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• W2887088879 abstract "We investigated the electronic and magnetic properties of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>K</mml:mi><mml:mi mathvariant=normal>C</mml:mi><mml:mi mathvariant=normal>u</mml:mi><mml:mi mathvariant=normal>F</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:msub><mml:mrow><mml:mi mathvariant=normal>K</mml:mi><mml:mi mathvariant=normal>C</mml:mi><mml:mi mathvariant=normal>u</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>0.875</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant=normal>M</mml:mi><mml:mi mathvariant=normal>g</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>0.125</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant=normal>F</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>3</mml:mn></mml:mrow></mml:msub></mml:math> crystals by means of Density Functional periodic computations at the B3LYP level of theory. We considered four possible magnetic ordering of the unpaired electrons on copper ions. Both materials are correctly predicted as being 1D antiferromagnetic insulators, and the superexchange parameters in the crystallographic ab planes and along the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:math> direction measure +10 and -600 K, respectively. Residual spin polarization is found also on fluorine atoms, in agreement with literature results. We found a complete orbital ordering at Cu sites: in the copper reference frame <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>d</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>x</mml:mi><mml:mi mathvariant=normal>y</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M5><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>d</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>y</mml:mi><mml:mi mathvariant=normal>z</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M6><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>d</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>x</mml:mi><mml:mi mathvariant=normal>z</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M7><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant=normal>z</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:mrow></mml:math> orbitals contain about 2 electrons each, while the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M8><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>d</mml:mi></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant=normal>x</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msup><mml:mtext>-</mml:mtext><mml:msup><mml:mrow><mml:mi mathvariant=normal>y</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=italic>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:msub></mml:mrow></mml:math> orbital is only partially filled. The perturbation induced by doping of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M9><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>K</mml:mi><mml:mi mathvariant=normal>C</mml:mi><mml:mi mathvariant=normal>u</mml:mi><mml:mi mathvariant=normal>F</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> with Mg is very strong and localized on the first shell of F neighbours. Mg has a very small influence on the ordering of the 3d orbitals of copper and on the Cu-Cu magnetic superexchange parameters but reduces significantly the absolute energy differences between the antiferromagnetic ground state and the ferromagnetic phase, in agreement with the experiment. The absence of long range effects makes Mg a suitable dopant for the investigation of strongly correlated electronic systems by means of orbital dilution." @default.
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• W2887088879 date "2018-08-15" @default.
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• W2887088879 title "Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3" @default.
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• W2887088879 doi "https://doi.org/10.1155/2018/9164270" @default.
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