Stability and electronic structure studies of LaAlO3/SrTiO3 (110) heterostructures

doi:10.1088/1674-1056/23/8/087302

Abstract The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAlO₃/SrTiO₃ (110). By comparing their interface energies, it is obtained that the buckled interface is more stable than the abrupt interface. This result is consistent with experimental observation. At the interface of LaAlO₃/SrTiO₃ (110) heterostructure, the Ti-O octahedron distortions cause the Ti t_{m 2g} orbitals to split into the two-fold degenerate d_xz/d_yz and nondegenerate d_xy orbitals. The former has higher energy than the latter. The partly filled two-fold degenerate t_2g orbitals are the origin of two-dimensional electron gas, which is confined at the interface. Lattice mismatch between LaAlO₃ and SrTiO₃ leads to ferroelectric-like lattice distortions at the interface, and this is the origin of spin-splitting of Ti 3d electrons. Hence the magnetism appears at the interface of LaAlO₃/SrTiO₃ (110).

Keywords: two-dimensional electron gas LaAlO₃/SrTiO₃ (110) interface magnetic interface

Received: 08 November 2013
Revised: 17 February 2014
Accepted manuscript online:

PACS:	73.20.-r	(Electron states at surfaces and interfaces)
	75.70.Cn	(Magnetic properties of interfaces (multilayers, superlattices, heterostructures))
	68.35.Md	(Surface thermodynamics, surface energies)

Fund: Project supported by the National Basis Research Program of China (Grant No. 2013CB632506), the National Natural Science Foundation of China (Grant Nos. 11374186, 51231007, and 51202132), and the Independent Innovation Foundation of Shandong University, China (Grant No. 2012TS027).

Corresponding Authors: Li Ji-Chao
E-mail: lijichao@sdu.edu.cn

Cite this article:

Du Yan-Ling (杜颜伶), Wang Chun-Lei (王春雷), Li Ji-Chao (李吉超), Xu Pan-Pan (徐攀攀), Zhang Xin-Hua (张新华), Liu Jian (刘剑), Su Wen-Bin (苏文斌), Mei Liang-Mo (梅良模) Stability and electronic structure studies of LaAlO₃/SrTiO₃ (110) heterostructures 2014 Chin. Phys. B 23 087302

[1]	Ohtomo A and Hwang H Y 2004 Nature 427 423
[2]	Reyren N, Thiel S, Caviglia A D, Kourkoutis L F, Hammerl G, Richter C, Schneider C W, Kopp T, Retschi A S, Jaccard D, Gabay M, Muller D A, Triscone J M and Mannhart J 2007 Science 317 1196
[3]	Brinkman A, Huijben M, Van Zalk M, Huijben J, Zeitler U, Maan J C, Van der Wiel W G, Rijnders G, Blank D H A and Hilgenkamp H 2007 Nat. Mater. 6 493
[4]	Basletic M, Maurice J L, Carrétéro C, Herranz G, Copie O, Bibes M, Jacquet E, Bouzehouane K, Fusil S and Bar-thélémy A 2008 Nat. Mater. 7 621
[5]	Ariando, Wang X, Baskaran G, Liu Z Q, Huijben J, Yi J B, Annadi A, Barman A R, Rusydi A, Dhar S, Feng Y P, Ding J, Hilgenkamp H and Venkatesan T 2011 Nat. Commun. 2 188
[6]	Lee J S, Xie Y W, Sato H K, Bell C, Hikita Y, Hwang H Y and Kao C C 2013 Nat. Mater. 12 703
[7]	Dikin D A, Mehta M, Bark C W, Folkman C M, Eom C B and Chandrasekhar V 2011 Phys. Rev. Lett. 107 056802
[8]	Li L, Richter C, Mannhart J and Ashoori R C 2011 Nat. Phys. 7 762
[9]	Bert J A, Kalisky B, Bell C, Kim M, Hikita Y, Hwang H Y and Moler K A 2011 Nat. Phys. 7 767
[10]	Li J C, Beltrán J I and Muñnoz M C 2013 Phys. Rev. B 87 075411
[11]	Wang H Y, Duan Z G, Liao W H and Zhou G H 2010 Chin. Phys. B 19 037301
[12]	Pentcheva R and Pickett W E 2009 Phys. Rev. Lett. 102 107602
[13]	Savoia A, Paparo D, Perna P, Ristic Z, Salluzzo M, Miletto Granozio F, Scotti di Uccio U, Richter C, Thiel S, Mannhart J and Marrucci L 2009 Phys. Rev. B 80 075110
[14]	Chen W H, Zhang R Z and Yang L N 2012 Mater. Rev. 26 1 (in Chinese)
[15]	Mukunoki Y, Nakagawa N, Susaki T and Hwang H Y 2005 Appl. Phys. Lett. 86 171908
[16]	Annadi A, Zhang Q, Wang X R, Tuzla N, Gopinadhan K, Lü W M, Roy Barman A, Liu Z Q, Srivastava A, Saha S, Zhao Y L, Zeng S W, Dhar S, Olsson E, Gu B, Yunoki S, Maekawa S, Hilgenkamp H, Venkatesan T and Ariando 2013 Nat. Commun. 4 1838
[17]	Herranz G, Sánchez F, Dix N, Scigaj M and Fontcuberta J 2012 Sci. Rep. 2 758
[18]	Bottin F, Finocchi F and Noguera C 2003 Phys. Rev. B 68 035418
[19]	Noguera C 2000 J. Phys.: Condens. Matter 12 R367
[20]	Pojani A, Finocchi F and Noguera C 1999 Surf. Sci. 442 179
[21]	Eglitis R I and Rohlfing M 2012 Phys. Status Solidi B pp. 1-7 (Wiley Online Library)
[22]	Blöchl P E 1994 Phys. Rev. B 50 17953
[23]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[24]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[25]	Liechtenstein A I, Anisimov V I and Zaanen J 1995 Phys. Rev. B 52 R5467
[26]	Mizokawa T and Fujimori A 1995 Phys. Rev. B 51 12880
[27]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[28]	Chakhalian J, Millis A J and Rondinelli J 2012 Nat. Mater. 11 92

[1]	Thermodynamic criterion for searching high mobility two-dimensional electron gas at KTaO₃ interface Wen-Xiao Shi(时文潇), Hui Zhang(张慧), Shao-Jin Qi(齐少锦), Jin-E Zhang(张金娥), Hai-Lin Huang(黄海林), Bao-Gen Shen(沈保根), Yuan-Sha Chen(陈沅沙), and Ji-Rong Sun(孙继荣). Chin. Phys. B, 2021, 30(7): 077302.
[2]	Abnormal phenomenon of source-drain current of AlGaN/GaN heterostructure device under UV/visible light irradiation Yue-Bo Liu(柳月波), Jun-Yu Shen(沈俊宇), Jie-Ying Xing(邢洁莹), Wan-Qing Yao(姚婉青), Hong-Hui Liu(刘红辉), Ya-Qiong Dai(戴雅琼), Long-Kun Yang(杨隆坤), Feng-Ge Wang(王风格), Yuan Ren(任远), Min-Jie Zhang(张敏杰), Zhi-Sheng Wu(吴志盛), Yang Liu(刘扬), and Bai-Jun Zhang(张佰君). Chin. Phys. B, 2021, 30(11): 117302.
[3]	Enhanced spin-dependent thermopower in a double-quantum-dot sandwiched between two-dimensional electron gases Feng Chi(迟锋), Zhen-Guo Fu(付振国), Liming Liu(刘黎明), Ping Zhang(张平). Chin. Phys. B, 2019, 28(10): 107305.
[4]	Temperature dependence on the electrical and physical performance of InAs/AlSb heterojunction and high electron mobility transistors Jing Zhang(张静), Hongliang Lv(吕红亮), Haiqiao Ni(倪海桥), Zhichuan Niu(牛智川), Yuming Zhang(张玉明). Chin. Phys. B, 2018, 27(9): 097201.
[5]	Two-dimensional electron gas characteristics of InP-based high electron mobility transistor terahertz detector Jin-Lun Li(李金伦), Shao-Hui Cui(崔少辉), Jian-Xing Xu(徐建星), Xiao-Ran Cui(崔晓然), Chun-Yan Guo(郭春妍), Ben Ma(马奔), Hai-Qiao Ni(倪海桥), Zhi-Chuan Niu(牛智川). Chin. Phys. B, 2018, 27(4): 047101.
[6]	Review of photoresponsive properties at SrTiO₃-based heterointerfaces Hong Yan(闫虹), Zhaoting Zhang(张兆亭), Shuanhu Wang(王拴虎), Kexin Jin(金克新). Chin. Phys. B, 2018, 27(11): 117804.
[7]	Electrical property effect of oxygen vacancies in the heterojunction of LaGaO₃/SrTiO₃ Fu-Ning Wang(王芙凝), Ji-Chao Li(李吉超), Xin-Miao Zhang(张鑫淼), Han-Zhang Liu(刘汉璋), Jian Liu(刘剑), Chun-Lei Wang(王春雷), Ming-Lei Zhao(赵明磊), Wen-Bin Su(苏文斌), Liang-Mo Mei(梅良模). Chin. Phys. B, 2017, 26(3): 037101.
[8]	Growth condition optimization and mobility enhancement through inserting AlAs monolayer in the InP-based In_xGa_1-xAs/In_0.52Al_0.48As HEMT structures Shu-Xing Zhou(周书星), Ming Qi(齐鸣), Li-Kun Ai(艾立鹍), An-Huai Xu(徐安怀). Chin. Phys. B, 2016, 25(9): 096801.
[9]	In-plane anisotropy in two-dimensional electron gas at LaAlO₃/SrTiO₃(110) interface Sheng-Chun Shen(沈胜春), Yan-Peng Hong(洪彦鹏), Cheng-Jian Li(厉承剑), Hong-Xia Xue(薛红霞), Xin-Xin Wang(王欣欣), Jia-Cai Nie(聂家财). Chin. Phys. B, 2016, 25(7): 076802.
[10]	Exchange effect and magneto-plasmon mode dispersion in an anisotropic two-dimensional electronic system Xiaoguang Wu(吴晓光). Chin. Phys. B, 2016, 25(11): 117801.
[11]	Growth condition optimization and mobility enhancement throughprolonging the GaN nuclei coalescence process of AlGaN/AlN/GaN structure He Xiao-Guang (何晓光), Zhao De-Gang (赵德刚), Jiang De-Sheng (江德生), Zhu Jian-Jun (朱建军), Chen Ping (陈平), Liu Zong-Shun (刘宗顺), Le Ling-Cong (乐伶聪), Yang Jing (杨静), Li Xiao-Jing (李晓静), Zhang Shu-Ming (张书明), Yang Hui (杨辉). Chin. Phys. B, 2015, 24(9): 096802.
[12]	Formation of two-dimensional electron gas at AlGaN/GaN heterostructure and the derivation of its sheet density expression He Xiao-Guang (何晓光), Zhao De-Gang (赵德刚), Jiang De-Sheng (江德生). Chin. Phys. B, 2015, 24(6): 067301.
[13]	Two-dimensional metallic behavior at polar MgO/BaTiO₃ (110) interfaces Du Yan-Ling (杜颜伶), Wang Chun-Lei (王春雷), Li Ji-Chao (李吉超), Zhang Xin-Hua (张新华), Wang Fu-Ning (王芙凝), Liu Jian (刘剑), Zhu Yuan-Hu (祝元虎), Yin Na (尹娜), Mei Liang-Mo (梅良模). Chin. Phys. B, 2015, 24(3): 037301.
[14]	Influence of the channel electric field distribution on the polarization Coulomb field scattering in In_0.18Al_0.82N/AlN/GaN heterostructure field-effect transistors Yu Ying-Xia (于英霞), Lin Zhao-Jun (林兆军), Luan Chong-Biao (栾崇彪), Lü Yuan-Jie (吕元杰), Feng Zhi-Hong (冯志红), Yang Ming (杨铭), Wang Yu-Tang (王玉堂). Chin. Phys. B, 2014, 23(4): 047201.
[15]	A comparison of the transport properties of bilayer graphene, monolayer graphene, and two-dimensional electron gas Sun Li-Feng (孙立风), Dong Li-Min (董利民), Wu Zhi-Fang (吴志芳), Fang Chao (房超). Chin. Phys. B, 2013, 22(7): 077201.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Stability and electronic structure studies of LaAlO3/SrTiO3 (110) heterostructures

Cite this article:

Online attention

Stability and electronic structure studies of LaAlO₃/SrTiO₃ (110) heterostructures