Investigation of the vanadium L23-edge x-ray absorption spectrum of SrVO3 using configuration interaction calculations: Multiplet, valence, and crystal-field effects

被引:23
作者
Wu, M. [1 ]
Zheng, J-C [1 ]
Wang, H-Q [1 ]
机构
[1] Xiamen Univ, Dept Phys, Collaborat Innovat Ctr Optoelect Semicond & Effic, Fujian Prov Key Lab Semicond & Applicat, Xiamen 361005, Peoples R China
基金
中国国家自然科学基金; 中国博士后科学基金;
关键词
ELECTRONIC-STRUCTURE; SPIN STATES; TRANSITION; OXIDES; EDGE; 3D; PHOTOEMISSION;
D O I
10.1103/PhysRevB.97.245138
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Configuration interaction cluster calculations have been performed to investigate the electronic structure of orthorhombic distorted SrVO3 compound, where a considerable tetragonal crystal-field splitting of larger than 180 meV for t(2g) orbital levels is suggested for the good consistence between the simulated and the experimental spectral line shape. This supports the crystal-field splitting scenario for the metal-insulator transition mechanism. We further calculate V L-23-edge absorption spectra of vanadium oxides with similar VO6 octahedral environment for formal d electrons varying from 3d(0) to 3d(3), where we obtain energy parameters representing the local ground-state properties and provide the theoretical guidance for identifying the chemical valence and the crystal-field strength of a particular vanadium oxide. Our simulated polarization-dependent spectra at different tetragonal crystal-field values reveal a nonlinear orbital-lattice interaction. The orbital polarization P reflecting the electron occupations in different d(xy) and d(xz(yz)) orbital symmetries shows strong sensitivity to small tetragonal crystal field, indicating the strongly correlated electron effect and further addressing the efficiency of strain engineering in functional SVO-based thin films and heterostructures.
引用
收藏
页数:6
相关论文
共 48 条
[1]   Self-Energy on the Low- to High-Energy Electronic Structure of Correlated Metal SrVO3 [J].
Aizaki, S. ;
Yoshida, T. ;
Yoshimatsu, K. ;
Takizawa, M. ;
Minohara, M. ;
Ideta, S. ;
Fujimori, A. ;
Gupta, K. ;
Mahadevan, P. ;
Horiba, K. ;
Kumigashira, H. ;
Oshima, M. .
PHYSICAL REVIEW LETTERS, 2012, 109 (05)
[2]   Direct observation of dynamic charge stripes in La2-xSrxNiO4 [J].
Anissimova, S. ;
Parshall, D. ;
Gu, G. D. ;
Marty, K. ;
Lumsden, M. D. ;
Chi, Songxue ;
Fernandez-Baca, J. A. ;
Abernathy, D. L. ;
Lamago, D. ;
Tranquada, J. M. ;
Reznik, D. .
NATURE COMMUNICATIONS, 2014, 5
[3]   Internal electric fields and color shift in Cr3+-based gemstones [J].
Aramburu, J. A. ;
Garcia-Fernandez, P. ;
Garcia-Lastra, J. M. ;
Barriuso, M. T. ;
Moreno, M. .
PHYSICAL REVIEW B, 2012, 85 (24)
[4]   Orbital superexchange and crystal field simultaneously at play in YVO3: Resonant inelastic x-ray scattering at the V L edge and the O K edge [J].
Benckiser, E. ;
Fels, L. ;
Ghiringhelli, G. ;
Sala, M. Moretti ;
Schmitt, T. ;
Schlappa, J. ;
Strocov, V. N. ;
Mufti, N. ;
Blake, G. R. ;
Nugroho, A. A. ;
Palstra, T. T. M. ;
Haverkort, M. W. ;
Wohlfeld, K. ;
Grueninger, M. .
PHYSICAL REVIEW B, 2013, 88 (20)
[5]   Electronic structure of early 3d-transition-metal oxides by analysis of the 2p core-level photoemission spectra [J].
Bocquet, AE ;
Mizokawa, T ;
Morikawa, K ;
Fujimori, A ;
Barman, SR ;
Maiti, K ;
Sarma, DD ;
Tokura, Y ;
Onoda, M .
PHYSICAL REVIEW B, 1996, 53 (03) :1161-1170
[6]   Opportunities in vanadium-based strongly correlated electron systems [J].
Brahlek, Matthew ;
Zhang, Lei ;
Lapano, Jason ;
Zhang, Hai-Tian ;
Engel-Herbert, Roman ;
Shukla, Nikhil ;
Datta, Suman ;
Paik, Hanjong ;
Schlom, Darrell G. .
MRS COMMUNICATIONS, 2017, 7 (01) :27-52
[7]   Strain-Induced Spin States in Atomically Ordered Cobaltites [J].
Choi, Woo Seok ;
Kwon, Ji-Hwan ;
Jeen, Hyoungjeen ;
Hamann-Borrero, Jorge E. ;
Radi, Abdullah ;
Macke, Sebastian ;
Sutarto, Ronny ;
He, Feizhou ;
Sawatzky, George A. ;
Hinkov, Vladimir ;
Kim, Miyoung ;
Lee, Ho Nyung .
NANO LETTERS, 2012, 12 (09) :4966-4970
[8]   LIGAND-FIELD STRENGTHS AND OXIDATION-STATES FROM MANGANESE L-EDGE SPECTROSCOPY [J].
CRAMER, SP ;
DEGROOT, FMF ;
MA, Y ;
CHEN, CT ;
SETTE, F ;
KIPKE, CA ;
EICHHORN, DM ;
CHAN, MK ;
ARMSTRONG, WH ;
LIBBY, E ;
CHRISTOU, G ;
BROOKER, S ;
MCKEE, V ;
MULLINS, OC ;
FUGGLE, JC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (21) :7937-7940
[9]   2P X-RAY ABSORPTION OF 3D TRANSITION-METAL COMPOUNDS - AN ATOMIC MULTIPLET DESCRIPTION INCLUDING THE CRYSTAL-FIELD [J].
DEGROOT, FMF ;
FUGGLE, JC ;
THOLE, BT ;
SAWATZKY, GA .
PHYSICAL REVIEW B, 1990, 42 (09) :5459-5468
[10]   Mixed-valence vanadium oxides studied by XPS [J].
Demeter, M ;
Neumann, M ;
Reichelt, W .
SURFACE SCIENCE, 2000, 454 (01) :41-44