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Updated: May 31, 2026
06:49
Radio Frequency Magnetron Sputtering of GdBa2Cu3O7−δ/ La0.67Sr0.33MnO3 Quasi-bilayer Films on SrTiO3 (STO) Single-crystal Substrates
Published on: April 12, 2019
Ab initio electronic and magnetic structure in La(0.66)Sr(0.33)MnO(3): strain and correlation effects
Chunlan Ma1, Zhongqin Yang, Silvia Picozzi
1Surface Physics Laboratory (National Key Laboratory), Fudan University, Shanghai 200433, People's Republic of China. Department of Applied Physics, University of Science and Technology of Suzhou, Suzhou 215011, People's Republic of China.
Summary
Tetragonal strain influences the electronic and magnetic properties of strontium-doped lanthanum manganite (LSMO). The LSDA+U approach recovers half-metallicity, crucial for spin-injection, and strain affects orbital occupancy, impacting magnetic coupling.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Materials Science
Background:
- Strontium-doped lanthanum manganite (La(2/3)Sr(1/3)MnO(3) or LSMO) exhibits interesting electronic and magnetic properties.
- Understanding the impact of strain on these properties is crucial for potential applications.
Purpose of the Study:
- To investigate the effects of tetragonal strain on the electronic and magnetic properties of LSMO.
- To compare theoretical predictions with experimental findings for LSMO on various substrates.
Main Methods:
- Density-functional theory (DFT) methods were employed.
- The LSDA+U approach was used to include Hubbard-like corrections for Mn d states.
- Structural, electronic, and magnetic properties were calculated under different strain conditions.
Main Results:
- Theoretical structural predictions show good agreement with experimental data for LSMO on common substrates.
- The LSDA+U approach successfully recovers half-metallicity, which is essential for spin-injection applications and aligns with experimental observations.
- Strain effects were found to have a minor impact on the electronic structure's minority gap but significantly influence e(g) orbital occupancy, affecting magnetic coupling.
Conclusions:
- The LSDA+U method is vital for accurately predicting the electronic and magnetic behavior of LSMO.
- Strain plays a critical role in tuning the orbital occupancy and, consequently, the magnetic coupling in LSMO.
- The half-metallic nature of LSMO, important for spintronics, is robust across different substrates and in-plane lattice constants.
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