Abstract
Calculations of the valence and conduction bands of a covalent crystal by the augmented-plane-wave (APW) method are carried out in the case of diamond for 256 points in the first Brillouin zone. The bands show an unexpected gap between the first conduction bands and those that lie immediately above them. The calculated position in the Brillouin zone of the conduction-band minimum agrees with that determined experimentally by Warren, Wenzel, and Yarnell by the inelastic scattering of neutrons. It proved necessary to use the average potential between the APW spheres as a disposable parameter in order to obtain a satisfactory energy gap for the bands.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
