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- W2135455917 abstract "The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach (Korringa-Kohn-Rostoker method). Disordered alloys are treated within the coherent potential approximation (CPA). The calculations for various crystal phases have given rise to a phase diagram in good agreement with experiments and other theoretical approaches. The phase transition from the wurtzite to the rock-salt structure is predicted at the Mg concentration of x = 0.33, which is close to the experimental value of 0.33 - 0.40. The size of the fundamental band gap, typically underestimated by the local density approximation, is considerably improved by the self-interaction correction. The increase of the gap upon alloying ZnO with Mg corroborates experimental trends. Our findings are relevant for applications in optical, electrical, and in particular in magnetoelectric devices." @default.
- W2135455917 created "2016-06-24" @default.
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- W2135455917 date "2009-10-06" @default.
- W2135455917 modified "2023-10-16" @default.
- W2135455917 title "Structural phase transitions and fundamental band gaps of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Mg</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mtext>Zn</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:mtext>O</mml:mtext></mml:mrow></mml:math>alloys from first principles" @default.
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