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The electronic structure of commensurate Hg3AsF6 is calculated using the self-consistent relativistic augmented-spherical-wave method. The results are compared with earlier pseudopotential calculations. The beat pattern as observed in the de Haas–van Alphen spectrum of Hg3–δAsF6 is interpreted as arising from the small spin-orbit interaction. The spin configuration of the electron states at the Fermi energy for the hypothetical commensurate structure is also reported

physical review. b, condensed matter

Self-consistent electronic-band-structure calculation for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Hg</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">AsF</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:…

Self-consistent electronic-band-structure calculation forHg3AsF6