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• W2028366551 abstract "The zero-field splitting constant, $D$, and the gyromagnetic tensor of the off-center systems ${text{KTaO}}_{3}:{text{Fe}}^{+}$ and ${text{SrCl}}_{2}:{text{Fe}}^{+}$ have been explored by means of calculations based on the density-functional theory at the ${C}_{4text{v}}$ local equilibrium geometry. The calculated $D$ values for ${text{KTaO}}_{3}:{text{Fe}}^{+}$ $(9text{ }{text{cm}}^{ensuremath{-}1})$ and ${text{SrCl}}_{2}:{text{Fe}}^{+}$ $(53text{ }{text{cm}}^{ensuremath{-}1})$ are found to be much higher than typical figures measured for insulating compounds containing common $3d$ Kramers ions with a spin $S>1/2$ in the ground state. This result together with the calculated ${g}_{ensuremath{perp}}$ and ${g}_{ensuremath{parallel}}$ values concur with available experimental information. The high magnetic anisotropy derived for ${text{Fe}}^{+}$ in ${text{KTaO}}_{3}$ and ${text{SrCl}}_{2}$ is shown to be strongly related to the existence of a $^{4}E$ excited state lying only at about 3000 and $600text{ }{text{cm}}^{ensuremath{-}1}$, respectively, above the ground state. Implications of present findings in the search of new molecular magnets with high values of the magnetic anisotropy are discussed in some detail." @default.
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• W2028366551 date "2010-02-08" @default.
• W2028366551 modified "2023-10-17" @default.
• W2028366551 title "High magnetic anisotropy of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msup><mml:mrow><mml:mtext>Fe</mml:mtext></mml:mrow><mml:mo>+</mml:mo></mml:msup></mml:mrow></mml:math>ions in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>KTaO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml…" @default.
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• W2028366551 doi "https://doi.org/10.1103/physrevb.81.075107" @default.
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