浏览全部资源
扫码关注微信
1. 安徽理工大学 电气与信息工程学院,安徽 淮南,232001
2. 安徽理工大学 数理学院,安徽 淮南,232001
3. 南京大学电子科学与工程学院 微结构国家实验室,江苏 南京,210093
纸质出版日期:2015-5-3,
收稿日期:2015-2-2,
修回日期:2015-3-23,
扫 描 看 全 文
吴孔平, 王智, 陈昌兆等. 纤锌矿Zn<sub>1-<em>x</em></sub>Mg<sub><em>x</em></sub>O极化特性的第一性原理GGA+U方法研究[J]. 发光学报, 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
吴孔平, 王智, 陈昌兆等. 纤锌矿Zn<sub>1-<em>x</em></sub>Mg<sub><em>x</em></sub>O极化特性的第一性原理GGA+U方法研究[J]. 发光学报, 2015,36(5): 497-501 DOI: 10.3788/fgxb20153605.0497.
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.
高迁移率的二维电子气在纤锌矿结构Zn
1-
x
Mg
x
O/ZnO异质结构中被发现
二维电子气的产生很可能是由于这两种材料界面上存在不连续性极化。本文基于第一性原理GGA+U方法研究了Zn
1-
x
Mg
x
O合金的自发极化随Mg组分
x
的变化关系
其中极化特性的计算采用Berry-phase方法。我们将极化分为3个部分:电子极化、晶格极化以及压电极化
结果表明压电极化在总极化中起着主要作用。
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.
氧化锌氧化镁锌自发极化Berry-phase方法
ZnOMgZnOspontaneous polarizationBerry-phase method
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.
0
浏览量
74
下载量
1
CSCD
关联资源
相关文章
相关作者
相关机构