| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Phase Transition and Band Structure Tuned by Strains in Al$_{1/2}$Ga$_{1/2}$N Alloy of Complex Structure |
| Li-Xia Qin1**, Rong-Li Jiang2 |
1Department of Physics and College of Chemical Engineering, China University of Mining and Technology, Xuzhou 221116
2College of Chemical Engineering, China University of Mining and Technology, Xuzhou 221116
|
|
| Cite this article: |
|
Li-Xia Qin, Rong-Li Jiang 2016 Chin. Phys. Lett. 33 077101 |
|
|
|
|
Abstract Phase transition and band structure tuned by uniaxial and biaxial strains are systematically investigated based on the density-functional theory for ordered Al$_{1/2}$Ga$_{1/2}$N alloys of complex structures. Although the structural transformations to graphite-like from wurtzite are energetically favorable for both types of strain, the phase transitions are different in nature: the second-order transition induced by uniaxial strain is jointly driven by the mechanical and dynamical instabilities and the first-order transition by biaxial strain only by the mechanical instability. The wurtzite phase always shows the direct band gap, while the band gap of the graphite-like phase is always indirect. Furthermore, the band gaps of the wurtzite phase can be reduced by both types of strain, while that of the graphite-like phase is enhanced by uniaxial strain and is suppressed by biaxial strain.
|
|
|
Received: 01 April 2016
Published: 01 August 2016
|
|
| PACS: |
71.22.+i
|
(Electronic structure of liquid metals and semiconductors and their Alloys)
|
| |
62.10.+s
|
(Mechanical properties of liquids)
|
| |
63.20.D-
|
(Phonon states and bands, normal modes, and phonon dispersion)
|
|
|
|
|
|
| [1] | Vurgaftman I and Meyer J 2003 J. Appl. Phys. 94 3675 | | [2] | Wu J 2009 J. Appl. Phys. 106 011101 | | [3] | Yadav S, Sadowski T and Ramprasad R 2010 Phys. Rev. B 81 144120 | | [4] | Alahmed Z and Fu H 2008 Phys. Rev. B 77 045213 | | [5] | Xiao H, Li D, Li B and Dong H 2011 Chin. Phys. B 20 067101 | | [6] | Duan Y, Qin L, Tang G and Shi L 2008 Eur. Phys. J. B 66 201 | | [7] | Zhao B, Duan Y, Shi H, Qin L, Shi L and Tang G 2012 Chin. Phys. Lett. 29 117104 | | [8] | Dong L, Yadav S, Ramprasad R and Alpay S 2010 Appl. Phys. Lett. 96 202106 | | [9] | Duan Y, Qin L, Shi L, Tang G and Shi H 2012 Appl. Phys. Lett. 100 022104 | | [10] | Qin L, Duan Y, Shi H, Shi L and Tang G 2013 J. Phys.: Condens. Matter 25 045801 | | [11] | Yadav S and Ramprasad R 2012 Appl. Phys. Lett. 100 241903 | | [12] | Duan Y, Qin L, Shi L, Tang G and Shi H 2014 J. Phys.: Condens. Matter 26 025501 | | [13] | Madelung O 2004 Semiconductors: Data Handbook (Berlin: Springer) | | [14] | Duan Y, Li J, Li S and Xia J 2008 J. Appl. Phys. 103 023705 | | [15] | Duan Y, Lv D, Liu K, Wu H, Qin L, Shi L and Tang G 2015 J. Appl. Phys. 117 045711 | | [16] | Becke A and Johnson E 2006 J. Chem. Phys. 124 221101 | | [17] | Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401 | | [18] | Chen D, Huang M and Lu T 2006 Chin. Phys. Lett. 23 943 | | [19] | Bl?chl P 1994 Phys. Rev. B 50 17953 | | [20] | Kresse G and Hafner J 1993 Phys. Rev. B 48 13115 | | [21] | Parlinski K, Li Z and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063 | | [22] | http://phonopy.sourceforge.net | | [23] | Wu Z, Zhao E, Xiang H, Hao X, Liu X and Meng J 2007 Phys. Rev. B 76 054115 | | [24] | Duan Y, Qin L and Liu H 2016 J. Phys.: Condens. Matter 28 205403 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
