First-principles study of ground- and excited-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>MgO</mml:mi></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>ZnO</mml:mi></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>CdO</mml:mi></mml:mrow></mml:math>polymorphs

Schleife, André; Fuchs, F.; Furthmüller, J.; Bechstedt, F.

doi:10.1103/physrevb.73.245212

Public

First-principles study of ground- and excited-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>MgO</mml:mi></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>ZnO</mml:mi></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>CdO</mml:mi></mml:mrow></mml:math>polymorphs

Shared by NobleBlocks on Jun 21, 2006 • 12:00 AM UTC

Authors:

André Schleife

F. Fuchs

J. Furthmüller

Abstract

An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic, and optical properties of $\mathrm{MgO}$, $\mathrm{ZnO}$, and $\mathrm{CdO}$...

Subject

Ground state

Excited state

Computer science

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