Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

doi:10.1088/1674-1056/20/9/097102

Abstract We present the local density approximate+Gutzwiller results for the electronic structure of Ca_1-xSr_xVO₃. The substitution of Sr²⁺ by Ca²⁺ reduces the bandwidth, as the V—O—V bond angle decreases from 180° for SrVO₃ to about 160° for CaVO₃. However, we find that the bandwidth decrease induced by the V—O—V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems, such as Ca_1-xSr_xVO₃, the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mott-insulator phase.

Keywords: electronic structure calculation strongly correlated system metal-insulator transition

Received: 26 July 2010
Revised: 18 May 2011
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.27.+a	(Strongly correlated electron systems; heavy fermions)
	71.30.+h	(Metal-insulator transitions and other electronic transitions)

Cite this article:

Wang Guang-Tao(王广涛), Zhang Min-Ping(张敏平), and Zheng Li-Hua(郑立花) Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃ 2011 Chin. Phys. B 20 097102

[1]	Imada M, Fujimori A and Tokura Y 1998 Rev. Mod. Phys. 70 1039
[2]	Zhuang J N, Liu Q M, Fang Z and Dai X 2010 Chin. Phys. B 19 087104
[3]	Kumagai K I, Suzuki T, Taguchi Y, Okada Y, Fujishima Y and Tokura Y 1993 Phys. Rev. B 48 7636
[4]	Xu X F and Zhao Q H 2009 Acta Phys. Sin. 58 1908 (in Chinese)
[5]	Mahajan A V, Johnston D C, Torgeson P R and Borsa F 1992 Phys. Rev. B 46 10973
[6]	Inaba F, Arima T, Ishikawa T, Katsufuji T and Tokura Y 1995 Phys. Rev. B 52 R2221
[7]	Hubbard J 1963 Proc. R. Soc. London, Ser. A 276 238
[8]	Wang J and Arrigoni E 2009 Chin. Phys. B 18 2475
[9]	Carter S A, Rosenbaum T F, Metcalf P, Honig J M and Spalek J 1993 Phys. Rev. B 48 16841
[10]	Fujimori A, Hase I, Namotame, Fujishima Y, Tokura Y, Eisaki H, Uchida S, Takegahara K and de Groot F M F 1992 Phys. Rev. Lett. 69 1796
[11]	Inoue I H, Goto O, Makino H, Hussey N E and Ishikawa M 1998 Phys. Rev. B 58 4372
[12]	Makino H, Inoue I H, Rozenberg M J, Hase I, Aiura Y and Onari S 1998 Phys. Rev. B 58 4384
[13]	Nekrasov I A, Keller G, Londakov D E, Kozhevnikov A V, Pruschke Th, Held K, Vollhardt D and Anisimov V I 2005 Phys. Rev. B 72 155106
[14]	Eguchi R, Kiss T, Tsuda S, Shimojima T, Mizokami T, Yokoya T, Chainani A, Shin S, Inoue I H, Togashi T, Watanabe S, Zhang C Q, Chen C T, Arita M, Shimada K, Namatame H and Taniguchi M 2006 Phys. Rev. Lett. 96 076402
[15]	Inoue I H, Hase I, Aiura Y, Fujimori A, Haruyama Y, Maruyama T and Nishihara Y 1995 Phys. Rev. Lett. 74 2539
[16]	Morikawa K, Mizokawa T, Kobayashi K, Fujimori A, Eisaki H, Uchida S, Iga F and Nishihara Y 1995 Phys. Rev. B 52 13711
[17]	Aiura Y, Iga F, Nishihara Y, Ohnuki H and Kato H 1993 Phys. Rev. B 47 6732
[18]	Cai L G, Liu F M and Zhong W W 2010 Chin. Phys. B 19 097101
[19]	Sun B and Zhang P 2008 Chin. Phys. B 17 1364
[20]	Wang G T, Dai X and Fang Z 2008 Phys. Rev. Lett. 101 066403
[21]	Wang G T, Qian Y M, Xu G, Dai X and Fang Z 2010 Phys. Rev. Lett. 104 047002
[22]	Deng X Y, Wang L, Dai X and Fang Z 2009 Phys. Rev. B 79 075114
[23]	Inoue I R, Bergemann C, Hase I and Julian S R 2002 Phys. Rev. Lett. 88 236403
[24]	Sekiyama A, Fujiwara H, Imada S, Suga S, Eisaki H, Uchida S I, Takegahara K, Harima H, Saitoh Y, Nekrasov I A, Keller G, Kondakov D E, Kozhevnikov A V, Pruschke T, Held K, Vollhardt D and Anisimov V I 2004 Phys. Rev. Lett. 93 156402
[25]	Chen W B, Han M G, Zhou H, Ou Y and Deng L J 2010 Chin. Phys. B 19 087502
[26]	Yoshida T, Hashimoto M, Takizawa T, Fujimori A, Kubota M, Ono K and Eisaki H 2010 Phys. Rev. B 82 085119
[27]	Nakatsuji S and Maeno Y 2000 Phys. Rev. Lett. 84 2666
[28]	Liebsch A 2003 Phys. Rev. Lett. 90 096401
[29]	Fang Z, Nagaosa N and Terakura K 2004 Phys. Rev. B 69 045116
[30]	Yoshimatsu K, Okabe T, Kumigashira H, Okamoto S, Aizaki K, Fujimori A and Oshima M 2010 Phys. Rev. Lett. 104 147601

[1]	Magnetic ground state of plutonium dioxide: DFT+U calculations Yue-Fei Hou(侯跃飞), Wei Jiang(江伟), Shu-Jing Li(李淑静), Zhen-Guo Fu(付振国), and Ping Zhang(张平). Chin. Phys. B, 2023, 32(2): 027103.
[2]	Real-space parallel density matrix renormalization group with adaptive boundaries Fu-Zhou Chen(陈富州), Chen Cheng(程晨), and Hong-Gang Luo(罗洪刚). Chin. Phys. B, 2021, 30(8): 080202.
[3]	Pressure-induced anomalous insulating behavior in frustrated iridate La₃Ir₃O₁₁ Chun-Hua Chen(陈春华), Yong-Hui Zhou(周永惠), Ying Zhou(周颖), Yi-Fang Yuan(袁亦方), Chao An(安超), Xu-Liang Chen(陈绪亮), Zhao-Ming Tian(田召明), and Zhao-Rong Yang(杨昭荣). Chin. Phys. B, 2021, 30(6): 067402.
[4]	Effect of electrical contact on performance of WSe₂ field effect transistors Yi-Di Pang(庞奕荻), En-Xiu Wu(武恩秀), Zhi-Hao Xu(徐志昊), Xiao-Dong Hu(胡晓东), Sen Wu(吴森), Lin-Yan Xu(徐临燕), and Jing Liu(刘晶). Chin. Phys. B, 2021, 30(6): 068501.
[5]	Manipulating metal-insulator transitions of VO₂ films via embedding Ag nanonet arrays Zhangyang Zhou(周章洋), Jia Yang(杨佳), Yi Liu(刘艺), Zhipeng Gao(高志鹏), Linhong Cao(曹林洪), Leiming Fang(房雷鸣), Hongliang He(贺红亮), and Zhengwei Xiong(熊政伟). Chin. Phys. B, 2021, 30(12): 126803.
[6]	Relevance of 3d multiplet structure in nickelate and cuprate superconductors Mi Jiang(蒋密). Chin. Phys. B, 2021, 30(10): 107103.
[7]	Negative thermal expansion of Ca₂RuO₄ with oxygen vacancies Sen Xu(徐森), Yangming Hu(胡杨明), Yuan Liang(梁源), Chenfei Shi(史晨飞), Yuling Su(苏玉玲), Juan Guo(郭娟), Qilong Gao(高其龙), Mingju Chao(晁明举), Erjun Liang(梁二军). Chin. Phys. B, 2020, 29(8): 086501.
[8]	Surface for methane combustion: O(³P)+CH₄→OH+CH₃ Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师). Chin. Phys. B, 2020, 29(7): 073401.
[9]	Tunable metal-insulator transition in LaTiO₃/CaVO₃ superlattices: A theoretical study Ya-Kui Weng(翁亚奎), Meng-Lan Shen(沈梦兰), Jie Li(李杰), and Xing-Ao Li(李兴鳌). Chin. Phys. B, 2020, 29(12): 127303.
[10]	Quantum critical duality in two-dimensional Dirac semimetals Jiang Zhou(周江), Ya-Jie Wu(吴亚杰), Su-Peng Kou(寇谡鹏). Chin. Phys. B, 2019, 28(1): 017402.
[11]	First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys G. Bilgeç Akyüz, A. Y. Tunali, S. E. Gulebaglan, N. B. Yurdasan. Chin. Phys. B, 2016, 25(2): 027101.
[12]	Electron localization in ultrathin films of three-dimensional topological insulators Jian Liao(廖剑), Gang Shi(史刚), Nan Liu(刘楠), Yongqing Li(李永庆). Chin. Phys. B, 2016, 25(11): 117201.
[13]	Disorder effects in topological states: Brief review of the recent developments Binglan Wu(吴冰兰), Juntao Song(宋俊涛), Jiaojiao Zhou(周娇娇), Hua Jiang(江华). Chin. Phys. B, 2016, 25(11): 117311.
[14]	Structure-dependent metal—insulator transition in one-dimensional Hubbard superlattice Zhang Liang-Liang (张亮亮), Huang Jin (黄金), Duan Cheng-Bo (段丞博), Wang Wei-Zhong (王为忠). Chin. Phys. B, 2015, 24(7): 077101.
[15]	Quantum phase transition and Coulomb blockade effect in triangular quantum dots with interdot capacitive and tunnel couplings Xiong Yong-Chen (熊永臣), Wang Wei-Zhong (王为忠), Yang Jun-Tao (杨俊涛), Huang Hai-Ming (黄海铭). Chin. Phys. B, 2015, 24(2): 027501.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

Cite this article:

Online attention

Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃