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Title: Orbital configuration in CaTiO3 films on NdGaO3

Abstract

Despite its use as a constituent layer for realization of a polar metal and interfacial conductivity, the microscopic study of electronic structure of CaTiO3 is still very limited. Here, we epitaxially stabilized CaTiO3 films on NdGaO3 (110) substrates in a layer-by-layer way by pulsed laser deposition. The structural and electronic properties of the films were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, and element-specific resonant X-ray absorption spectroscopy. To reveal the orbital polarization and the crystal field splitting of the titanium 3d state, X-ray linear dichroism was carried out on CaTiO3 films, demonstrating the orbital configuration of dxz/dyz < dxy < d3z2-r2 < dx2-y2. To further explore the origin of this configuration, we performed the first-principles density function theory calculations, which linked the orbital occupation to the on-site energy of Ti 3d orbitals. Finally, these findings can be important for understanding and designing exotic quantum states in heterostructures based on CaTiO3.

Authors:
 [1];  [2];  [3];  [4];  [3];  [5];  [1]; ORCiD logo [6];  [6];  [1]
  1. Univ. of Arkansas, Fayetteville, AR (United States). Department of Physics; Rutgers Univ., Piscataway, NJ (United States). Department of Physics and Astronomy
  2. Rutgers Univ., Piscataway, NJ (United States). Department of Physics and Astronomy
  3. Univ. of Arkansas, Fayetteville, AR (United States). Department of Physics
  4. Univ. of Arkansas, Fayetteville, AR (United States). Department of Physics; Indian Institute of Technology, Kharagpur (India). Department of Physics
  5. Univ. of Arkansas, Fayetteville, AR (United States). Department of Physics; Brookhaven National Lab. (BNL), Upton, NY (United States). Department of Condensed Matter Physics and Materials Science
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1347292
Alternate Identifier(s):
OSTI ID: 1328811
Report Number(s):
BNL-113595-2017-JA
Journal ID: ISSN 0003-6951; R&D Project: PO011; KC0201060; TRN: US1701524
Grant/Contract Number:  
SC00112704; SC0012375; AC02-05CH11231; AC02- 05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 109; Journal Issue: 15; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Cao, Yanwei, Park, Se Young, Liu, Xiaoran, Choudhury, D., Middey, S., Meyers, D., Kareev, M., Shafer, P., Arenholz, E., and Chakhalian, J. Orbital configuration in CaTiO3 films on NdGaO3. United States: N. p., 2016. Web. doi:10.1063/1.4964828.
Cao, Yanwei, Park, Se Young, Liu, Xiaoran, Choudhury, D., Middey, S., Meyers, D., Kareev, M., Shafer, P., Arenholz, E., & Chakhalian, J. Orbital configuration in CaTiO3 films on NdGaO3. United States. doi:10.1063/1.4964828.
Cao, Yanwei, Park, Se Young, Liu, Xiaoran, Choudhury, D., Middey, S., Meyers, D., Kareev, M., Shafer, P., Arenholz, E., and Chakhalian, J. Thu . "Orbital configuration in CaTiO3 films on NdGaO3". United States. doi:10.1063/1.4964828. https://www.osti.gov/servlets/purl/1347292.
@article{osti_1347292,
title = {Orbital configuration in CaTiO3 films on NdGaO3},
author = {Cao, Yanwei and Park, Se Young and Liu, Xiaoran and Choudhury, D. and Middey, S. and Meyers, D. and Kareev, M. and Shafer, P. and Arenholz, E. and Chakhalian, J.},
abstractNote = {Despite its use as a constituent layer for realization of a polar metal and interfacial conductivity, the microscopic study of electronic structure of CaTiO3 is still very limited. Here, we epitaxially stabilized CaTiO3 films on NdGaO3 (110) substrates in a layer-by-layer way by pulsed laser deposition. The structural and electronic properties of the films were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, and element-specific resonant X-ray absorption spectroscopy. To reveal the orbital polarization and the crystal field splitting of the titanium 3d state, X-ray linear dichroism was carried out on CaTiO3 films, demonstrating the orbital configuration of dxz/dyz < dxy < d3z2-r2 < dx2-y2. To further explore the origin of this configuration, we performed the first-principles density function theory calculations, which linked the orbital occupation to the on-site energy of Ti 3d orbitals. Finally, these findings can be important for understanding and designing exotic quantum states in heterostructures based on CaTiO3.},
doi = {10.1063/1.4964828},
journal = {Applied Physics Letters},
number = 15,
volume = 109,
place = {United States},
year = {2016},
month = {10}
}

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