Energy band structure of Ca, Sr and Ba
- 1 September 1971
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 1 (5) , 638-649
- https://doi.org/10.1088/0305-4608/1/5/317
Abstract
Attempts have been made to apply the `quantum defect method', in conjunction with the `composite wave variational method', to compute the band structure of divalent metals calcium, strontium and barium. The quantum defect data have been deduced from experimental spectroscopic eigenvalues of singly-ionized Ca, Sr and Ba. The presence of an extra electron in each atomic cell has been taken into account by assuming a uniform charge density which produces a potential -2Z/r - Zr2/r3s, rs being the radius of the Wigner-Seitz cell and Z being the valency of the metal. The calculation of the band has been performed for all these metals neglecting - Zr2/r3s. Then an attempt has been made to take into account the term - Zr2/r3s in the case of Ca. Both these calculations show that the Fermi surface of Ca is dismembered around the symmetry point W inside the Brillouin zone.Keywords
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