Electronic properties of bulk and thin film SrRuO3: Search for the metal-insulator transition

被引:144
作者
Rondinelli, James M. [1 ]
Caffrey, Nuala M. [2 ,3 ]
Sanvito, Stefano [2 ,3 ]
Spaldin, Nicola A. [1 ]
机构
[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA
[2] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland
[3] Trinity Coll Dublin, CRANN, Dublin 2, Ireland
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevB.78.155107
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We calculate the properties of the 4d ferromagnet SrRuO3 in bulk and thin film form with the aim of understanding the experimentally observed metal-to-insulator transition at reduced thickness. Although the spatial extent of the 4d orbitals is quite large, many experimental results have suggested that electron-electron correlations play an important role in determining this material's electronic structure. In order to investigate the importance of correlation, we use two approaches which go beyond the conventional local-density approximation to density-functional theory (DFT): the local spin-density approximation+Hubbard U (LSDA+U) and the pseudopotential self-interaction correction (pseudo-SIC) methods. We find that the details of the electronic structure predicted with the LSDA do not agree with the experimental spectroscopic data for bulk and thin film SrRuO3. Improvement is found by including electron-electron correlations, and we suggest that bulk orthorhombic SrRuO3 is a moderately correlated ferromagnet whose electronic structure is best described by a 0.6 eV on-site Hubbard term, or equivalently with corrections for the self-interaction error. We also perform ab initio transport calculations that confirm that SrRuO3 has a negative spin polarization at the Fermi level, due to the position of the minority Ru 4d band center. Even with static correlations included in our calculations we are unable to reproduce the experimentally observed metal-insulator transition, suggesting that the electronic behavior of SrRuO3 ultrathin films might be dominated by extrinsic factors, such as surface disorder and defects, or due to dynamic spin correlations which are not included in our theoretical methods.
引用
收藏
页数:15
相关论文
共 50 条
[31]   Magnetotransport of SrRuO3 Thin Film on SrTiO3(001) [J].
Izumi, M. ;
Nakazawa, K. ;
Bando, V. ;
Yoneda, Y. .
Journal of the Physical Society of Japan, 66 (12)
[32]   Thin film growth of epitaxial, polycrystalline and amorphous SrRuO3 [J].
Son, J. Y. ;
Kim, Bog G. ;
Cho, J. H. .
THIN SOLID FILMS, 2007, 515 (18) :7086-7090
[33]   The role of octahedral tilting in the structural phase transition and magnetic anisotropy in SrRuO3 thin film [J].
Lu, Wenlai ;
Song, Wen Dong ;
He, Kaihua ;
Chai, Jianwei ;
Sun, Cheng-Jun ;
Chow, Gan-Moog ;
Chen, Jing-Sheng .
JOURNAL OF APPLIED PHYSICS, 2013, 113 (06)
[34]   Effect of oxygen vacancies on the electronic structure and transport properties of SrRuO3 thin films [J].
Lu, Wenlai ;
He, Kaihua ;
Song, Wendong ;
Sun, Cheng-Jun ;
Chow, Gan Moog ;
Chen, Jing-sheng .
JOURNAL OF APPLIED PHYSICS, 2013, 113 (17)
[35]   Correlation between structural phase transition and surface chemical properties of thin film SrRuO3/SrTiO3 (001) [J].
Kim, Dongwoo ;
Lim, Hojoon ;
Ha, Sung Soo ;
Seo, Okkyun ;
Lee, Sung Su ;
Kim, Jinwoo ;
Kim, Ki-jeong ;
Perez Ramirez, Lucia ;
Gallet, Jean-Jacques ;
Bournel, Fabrice ;
Jo, Ji Young ;
Nemsak, Slavomir ;
Noh, Do Young ;
Mun, Bongjin Simon .
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (03)
[36]   Evolution of the electronic structure of a ferromagnetic metal: Case of SrRuO3 [J].
Mahadevan, Priya ;
Aryasetiawan, F. ;
Janotti, A. ;
Sasaki, T. .
PHYSICAL REVIEW B, 2009, 80 (03)
[37]   Tuning of the Ferromagnetic Properties in SrRuO3 Thin Films [J].
Jung, C. U. .
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2011, 58 (01) :83-86
[38]   Mechanically Modulated Ferromagnetism and Critical Properties of Flexible Perovskite SrRuO3 Thin Film [J].
Wang, Jing ;
Fan, Jiyu ;
Liu, Fengguang ;
Zu, Lin ;
Ma, Chunlan ;
Zhang, Lei ;
Rahman, Azizur ;
Wang, Caixia ;
Qian, Fengjiao ;
Hu, Dazhi ;
Zhu, Yan ;
Yang, Hao .
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2022, 259 (10)
[39]   Tuning magnetic anisotropy in SrRuO3 thin film by Ru vacancies induced phase transition [J].
Zhang, Jian ;
Jiang, Zhongyuan ;
Huang, Haoliang ;
Shan, Zheling ;
Wang, Lenan ;
Wang, Jianlin ;
Huang, Qiuping ;
Fu, Zhengping ;
Lu, Yalin .
APPLIED PHYSICS LETTERS, 2023, 122 (06)
[40]   Metal-insulator transition in epitaxial thin films of BaRuO3 [J].
Kaur, D ;
Rao, KV .
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2003, 36 (02) :156-159