Investigations of Structural Parameters of ZrN
DOI:
https://doi.org/10.48165/Keywords:
DFT, Crystal06, ZrN, B3LYPAbstract
The present paper discusses the structural properties of ZrN in B1, B2 and B3 phase by using the hybrid scheme B3LYP as in inbuilt crystal code. The code is based on well-known theory of the density functional theory. The lattice constant and the bulk modulus are calculated and compared with the previous investigation
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