Surface relaxation of SrTiO3(001)

Charlton, G.; Brennan, S.; Muryn, Christopher A.; McGrath, R.; Norman, D.; Turner, Tracy; Thornton, G.

doi:10.1016/s0039-6028(00)00403-9

Cited by 104 publications

(69 citation statements)

References 18 publications

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“…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%

“…44,45 The theoretical underestimations of band gaps and other energy eigenvalues have been ascribed to the inadequacies of density functional potentials for the description of ground state electronic properties of semiconductors. 18,19,24 Also, other methods [46][47][48] that entirely go beyond the density functional theory (DFT) do not obtain the correct band gap values of most semiconductors without adjustment or fitting parameters. 49,50 This unsatisfactory situation is a key motivation for our work.…”

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%

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2012

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“…For example, the SrTiO 3 (001) surface relaxations and rumplings have been studied by means of low energy electron diffraction (LEED), reflection high-energy electron diffraction (RHEED), medium energy ion scattering (MEIS), and surface x-ray diffraction (SXRD) measurements. 24,25,26,27,28 The status of the degree of agreement between theory and experiment for these SrTiO 3 surfaces is summarized in Ref. [7].…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

Eglitis

Vanderbilt

2008

Phys. Rev. B

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We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of the non-polar (001) surface, and Ca, TiO and O terminations of the polar (011) surface. On the (001) surfaces, we find that all upper-layer atoms relax inwards on the CaO-terminated surface, while outward relaxations of all atoms in the second layer are found for both terminations. For the TiO2-terminated (001) surface, the largest relaxations are on the second-layer atoms. The surface rumpling is much larger for the CaO-terminated than for the TiO2-terminated (001) surface, but their surface energies are quite similar at 0.94 eV and 1.13 eV respectively. In contrast, different terminations of the (011) CaTiO3 surface lead to very different surface energies of 1.86 eV, 1.91 eV, and 3.13 eV for the O-terminated, Ca-terminated, and TiO-terminated (011) surface respectively. Our results for surface energies contrast sharply with those of Zhang et al. [Phys. Rev. B 76, 115426 (2007)], where the authors found a rather different pattern of surface energies. We predict a considerable increase of the Ti-O chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

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“…The SrTiOa (100) surface relaxation has been experimentally studied by means of several techniques, e.g. low energy electron diffraction (LEED), reflection high-energy electron diffraction (RHEED), medium energy ion scattering (MEIS) and surface X-ray diffraction (SXRD) measurements [5,6,7,8,9]. Several ab initio [10,11,12,13,14,15,16,17] and shell model (SM) [18,19] theoretical studies were published recently for the (100) surface of BaTiOa and SrTiOa crystals.…”

Section: Introductionmentioning

confidence: 99%

Ab initio Calculations for SrTiO3 (100) Surface Structure

Heifets¹,

Eglitis²,

Kotomin³

et al. 2002

AIP Conference Proceedings

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Abstract. Results of detailed calculations for SrTiOs (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane wave LDA calculations. All methods agree well on both surface energies and on atomic displacements. Considerable increase of Ti-O chemical bond covalency nearby the surface is predicted, along with a gap reduction, especially for the TiC>2 termination.

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Surface relaxation of SrTiO3(001)

Cited by 104 publications

References 18 publications

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

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

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

Ab initio Calculations for SrTiO3 (100) Surface Structure

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