WU Kong-ping, WANG Zhi, CHEN Cang-zhao etc. Polarization Properties of Wurtzite Structure Zn<sub>1-<em>x</em></sub>Mg<sub><em>x</em></sub>O:A GGA+U Investigation[J]. Chinese Journal of Luminescence, 2015,36(5): 497-501
WU Kong-ping, WANG Zhi, CHEN Cang-zhao etc. Polarization Properties of Wurtzite Structure Zn<sub>1-<em>x</em></sub>Mg<sub><em>x</em></sub>O:A GGA+U Investigation[J]. Chinese Journal of Luminescence, 2015,36(5): 497-501 DOI: 10.3788/fgxb20153605.0497.
Polarization Properties of Wurtzite Structure Zn1-xMgxO:A GGA+U Investigation
Two-dimensional electron gas (2DEG) with high-mobility was found in wurtzite ZnO/Zn
1-
x
Mg
x
O heterostructures which probably arises from the polarization discontinuity at the ZnO/Zn
1-
x
Mg
x
O interface. In this paper
we studied the polarization properties of Zn
1-
x
Mg
x
O alloy at different Mg composition using first-principles calculations with GGA+U method
and the polarization properties were calculated according to Berry-phase method. In addition
the polarization was divided into three parts:electronic polarization
iron polarization and piezoelectric polarization. The results indicate that the piezoelectric polarization is the most important part in these contributions.
关键词
Keywords
references
Chakhalian J, Millis A J, Rondinelli J. Whither the oxide interface [J]. Nat. Mater., 2012, 11(2):92-94.
Hwang H Y, Iwasa Y, Kawasaki M, et al. Emergent phenomena at oxide interfaces [J]. Nat. Mater., 2012, 11(2):103-113.
Tampo H, Shibata H, Matsubara K, et al. Two-dimensional electron gas in Zn polar heterostructures grown by radical source molecular beam epitaxy [J]. Appl. Phys. Lett., 2006, 89(13):132113-1-3.
Tsukazaki A, Ohtomo A, Kita T, et al. Quantum hall effect in polar oxide heterostructures [J]. Science, 2007, 315(5817):1388-1391.
Tsukazaki A, Yuji H, Akasaka S, et al. High electron mobility exceeding 104 cm2V-1s-1 in MgZnO/ZnO single heterostructures grown by molecular-beam epitaxy [J]. Appl. Phys. Express, 2008, 1(5):055004-1-5.
Tsukazaki A, Akasaka S, Nakahara K, et al. Observation of the fractional quantum Hall effect in an oxide [J]. Nat. Mater., 2010, 9(11):889-893.
Chen H, Gu S L, Liu J G, et al. Two-dimensional electron gas related emissions in ZnMgO/ZnO heterostructures [J]. Appl. Phys. Lett., 2011, 99(21):211906-1-3.
Ye J D, Lim S T, Bosman M, et al. Spin-polarized wide electron slabs in functionally graded polar oxide heterostructures [J]. Sci. Rep., 2012, 2:533-1-8.
Monroy E, Omnes F, Calle F. Wide-bandgap semiconductor ultraviolet photodetectors [J]. Semicond. Sci. Technol., 2003, 18(14):R33-R51.
Shen D Z, Mei Z X, Liang H L, et al. ZnO-based matierial, heterojunction and photoelctronic device [J]. Chin. J. Lumin.(发光学报), 2014, 35(1):1-60 (in Chinese),
Dietl T, Ohno H, Matsukura F, et al. Zener model description of ferromagnetism in zinc-blende magnetic semiconductors [J]. Science, 2000, 287(5455):1019-1022.
Niranjan M K, Wang Y, Jaswal S S, et al. Prediction of a switchable two-dimensional electron gas at ferroelectric oxide interfaces [J]. Phys. Rev. Lett., 2009, 103(1):016804-1-4.
Wang Y, Niranjan M K, Janicka K, et al. Ferroelectric dead layer driven by a polar interface [J]. Phys. Rev. B, 2010, 82(9):094114-1-10.
Schleife A, Fuchs F, Furthmller J, et al. First-principles study of ground-and excited-state properties of MgO, ZnO, and CdO polymorphs [J]. Phys. Rev. B, 2006, 73(24):245212-1-14.
Dal Corso A, Posternak M, Resta R, et al. Ab initio study of piezoelectricity and spontaneous polarization in ZnO [J]. Phys. Rev. B, 1994, 50(15):10715-10721.
Limpijumnong S, Lambrecht W R L. Theoretical study of the relative stability of wurtzite and rocksalt phases in MgO and GaN [J]. Phys. Rev. B, 2001, 63(10):104103-1-11.
Zhang X D, Guo M L, Liu C L. First-principles investigation of electronic and optical properties in wurtzite Zn1-xMgxO [J]. Eur. Phys. J. B, 2008, 62(4):417-421.
Kim Y S, Lee E C, Chang K J. Stability of wurtzite and rocksalt MgxZn1-xO alloys[J]. J. Korean Phys. Soc., 2001, 39:S92-S96.
Sanati M, Hart G L W, Zunger A. Ordering tendencies in octahedral MgO-ZnO alloys [J]. Phys. Rev. B, 2003, 68(15):155210-1-14.
Betancourt J, Saavedra-Arias J J, Burton J D. Polarization discontinuity induced two-dimensional electron gas at ZnO/Zn(Mg)O interfaces:A first-principles study [J]. Phys. Rev. B, 2013, 88(8):085418-1-8.
Wu X, Vanderbilt D, Hamann D R. Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory [J]. Phys. Rev. B, 2005, 72(3):035105-1-7.