Structural and elastic properties of zinc-blende and wurtzite InN1-xBix alloys
Artikel i vetenskaplig tidskrift, 2017

Structural and elastic properties of InN1-xBix alloys in both zinc-blende and wurtzite phases are studied by using first-principle calculations. Two different Bi-atom arrangements of uniform and clustered configurations have been considered for x = 0.25, 0.5, and 0.75. It is found that clustered configuration has a significant effect on lattice parameters of wurtzite InN1-xBix alloys. A slightly sublinear dependence on the alloy content, x, can be accepted for C11, C12, C13, and C33 in zinc-blende InN1-xBix, and for C12, C13, and C44 in wurtzite InN1-xBix, whereas clearly linear deviations are obtained for C44 and C66 in zinc-blende alloys and for C11 and C33 in wurtzite alloys. The effect of Bi atoms clustering leads to a decrease in all elastic constants and bulk modulus in zinc-blende InN1-xBix, and makes big deviations from Vegard's-like law and has little influence on bulk modulus in wurtzite InN1-xBix alloys.

Elastic constant

InN1-xBix

Zinc-blende

Wurtzite

Clustered arrangement

Författare

Min Zhang

Beijing University of Posts and Telecommunications

C. F. Zhang

Beijing Computational Science Research Center

Dan Liang

Beijing University of Posts and Telecommunications

Ru Zhang

Beijing University of Posts and Telecommunications

P. F. Lu

Chinese Academy of Sciences

Beijing University of Posts and Telecommunications

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap (MC2), Fotonik

Journal of Alloys and Compounds

0925-8388 (ISSN)

Vol. 708 323-327

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Ämneskategorier

Nanoteknik

DOI

10.1016/j.jallcom.2017.03.023