Surface relaxation and rumpling of TiO2-terminated SrTiO3(001) determined by medium energy ion scattering

Ikeda, Atsushi; Nishimura, Tomoaki; Morishita, Tadataka; Kido, Yoshiaki

doi:10.1016/s0039-6028(99)00050-3

Cited by 62 publications

(44 citation statements)

References 8 publications

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“…Both our simulations and calculations [11] gave values, which are closer to the experimental data [6]. Lastly, it was found in recent MEIS experiments [9] for the Ti-terminated SrTiOs surface that s ~2 %, which is close to our result in Table 4.…”

Section: Resultssupporting

confidence: 91%

“…A comparison of our SM calculations for the surface structure with the ab initio plane-wave studies [ll,12],other SM simulations [19] and experimental results [6,7,9] is presented in Table 4. The agreement of our results with the plane-wave ab initio calculations and the experimental data is very good.…”

Section: Resultsmentioning

confidence: 99%

“…The SrTiOs (100) surface relaxation has been characterized by means of low energy electron diffraction (LEED), reflection high-energy electron diffraction (RHEED), and medium energy ion scattering (MEIS) measurements [6][7][8][9][10]. Recently, several ab initio [11][12][13][14][15][16][17] and shell model (SM) [18][19][20] studies were published for the (100) surface of BaTiOs and SrTiOs crystals.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

Heifets¹,

Eglitis²,

Kotomin³

et al. 2001

AIP Conference Proceedings

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Abstract. We present and discuss results of the calculations for BaTiO 3 and SrTiO 3 surface relaxation with different terminations using a semi-empirical shell model (SM) as well as ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surf ace layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surface-induced dipole moments (polarization) for different terminations of the (100) and (110) surfaces. We also compare results of the ab initio calculations based on both HF with the DFT-type electron correlation corrections, several DFT with different exchange-correlation functionals, and hybrid exchange techniques. Our SM results for the (100) surfaces are in a good agreement with both our ab initio calculations and LEED experiments. For the (110) surfaces Otermination is predicted to be the lowest in energy.

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Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

Heifets¹,

Eglitis²,

Kotomin³

et al. 2001

AIP Conference Proceedings

View full text Add to dashboard Cite

show abstract

“…SrTiO 3 has found usage in optical switches, grain-boundary barrier layer capacitors, catalytic activators, waveguides, laser frequency doubling, high capacity computer memory cells, oxygen gas sensors, semiconductivity, etc. [9][10][11][12][13][14][15][16] During the last few decades, the electronic, structural, elastic, and optical properties of SrTiO 3 (STO), as a model of ABO 3 perovskite, have been under intensive investigation both experimentally [17][18][19][20][21][22][23] and theoretically. [9][10][11][12][13][24][25][26][27] But, from a theoretical point of view, a proper description of its electronic properties is still an area of active research.…”

Section: Introductionmentioning

confidence: 99%

“…17,19,20 Theoretical calculations using several techniques have led to band gaps of SrTiO 3 in the ranges 1.71 to 2.2 eV for LDA and GGA, 6, 10, 12 1.87 to 3.63 eV for Hybrid DFT, 5,9,10 and value as high as 11.97 eV for the Hatree-Fock (HF) method. 10 In this paper, we present a simple, yet robust, and ab-initio method, based on self consistent solutions of the pertinent system of equations, [51][52][53][54] that correctly predicts band gap values and related electronic properties of SrTiO 3 rigorously, from first principle, within the LCAO-GGA formalism.…”

Section: Introductionmentioning

confidence: 99%

First principle electronic, structural, elastic, and optical properties of strontium titanate

et al. 2012

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We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW) method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa

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Universal Structural Influence on the 2D Electron Gas at SrTiO₃ Surfaces

et al. 2021

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The 2-dimensional electron gas (2DEG) found at the surface of SrTiO 3 and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to structural changes and surface modification must be understood in detail. Here, a study of the detailed electronic structure evolution of the 2DEG as a function of sample temperature and surface step density is presented. By comparing the experimental results with ab initio calculations, it is shown that local structure relaxations cause a metal-insulator transition of the system around 135 K. This study presents a new and simple way of tuning the 2DEG via surface vicinality and identifies how the operation of prospective devices will respond to changes in temperature.

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Surface relaxation and rumpling of TiO2-terminated SrTiO3(001) determined by medium energy ion scattering

Cited by 62 publications

References 8 publications

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

First principle electronic, structural, elastic, and optical properties of strontium titanate

Universal Structural Influence on the 2D Electron Gas at SrTiO₃ Surfaces

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Surface relaxation and rumpling of TiO2-terminated SrTiO3(001) determined by medium energy ion scattering

Cited by 62 publications

References 8 publications

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

First principle electronic, structural, elastic, and optical properties of strontium titanate

Universal Structural Influence on the 2D Electron Gas at SrTiO3 Surfaces

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Product

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Universal Structural Influence on the 2D Electron Gas at SrTiO₃ Surfaces