First principles calculation of the hole bands in crystalline Ne

We have calculated the hole bands in crystalline Ne under the assumption that the removal of one electron from the filled 2p shell has a small effect on the state of the remaining electrons. We have used the wave functions previously calculated by /V. F. Brattsev, Tables of Atomic Wave Functions /in Russian/, Nauka, Moscow–Leningrad (1966), p. 192, which we have approximated products of exponentials exp (−αir) and polynomials of first order in r. The minimum hole energy is ∼20.72 eV and the width of the hole band is about 0.523 eV. Calculated values of the effective mass at the Гl5 point are given for various directions of the wave vector. They range from 4.2 to 80.5 me.

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