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Energy Band Structure of Zn 3 P 2 ‐Type Semiconductors: Analysis of the Crystal Structure Simplifications and Energy Band Calculations
Author(s) -
Andrzejewski J.,
Misiewicz J.
Publication year - 2001
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200110)227:2<515::aid-pssb515>3.0.co;2-s
Subject(s) - pseudopotential , tetragonal crystal system , electronic band structure , symmetry (geometry) , crystal (programming language) , semiconductor , crystal structure , ideal (ethics) , band gap , unit (ring theory) , type (biology) , energy (signal processing) , physics , condensed matter physics , quantum mechanics , chemistry , mathematics , crystallography , geometry , ecology , philosophy , mathematics education , epistemology , computer science , programming language , biology
The simplifications of the Zn 3 P 2 ‐type crystal structure having tetragonal symmetry D 4h 15 have been analysed. After description of the real unit cell the following simplifications are proposed: tetragonal symmetry (ideal and D 4h 17 ), cubic symmetry and the correct molecular ratio (approximations O h 9 , T h 7 and O h 4 ) and finally the zincblende and antifluorite approximations. In the second part we present the results of energy band calculations for fully symmetric Zn 3 P 2 and for all the simplifications. The symmetry of bands is also determined for the full crystal structure and for the ideal approximation. In the calculations the nonlocal empirical pseudopotential method has been used.