Surface Reconstruction with a Fractional Hole:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo stretchy="false">(</mml:mo><mml:msqrt><mml:mn>5</mml:mn></mml:msqrt><mml:mo>×</mml:mo><mml:msqrt><mml:mn>5</mml:mn></mml:msqrt><mml:mo stretchy="false">)</mml:mo><mml:mi>R</mml:mi><mml:mn>26.6</mml:mn><mml:mo>°</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>LaAlO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>(001)

Lanier, Courtney H.; Rondinelli, James M.; Deng, Bin; Kilaas, R.; Poeppelmeier, Kenneth R.; Marks, Laurence D.

doi:10.1103/physrevlett.98.086102

Cited by 53 publications

(47 citation statements)

References 49 publications

(61 reference statements)

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“…Zhong et al, have discussed the similar position dependence of formation energy of an O vacancy in the LAO/STO superlattice [36]. La vacancies on the LaO-terminated surface of LAO (001) film have been observed experimentally using a transmission electron diffraction technique [30].…”

Section: Introductionmentioning

confidence: 99%

“…Using density functional theory Lanier et al have theoretically evaluated the basic electronic properties of the LaO surface with a La vacancy [30]. However, to our knowledge, the details of the stabilization mechanism for the LAO (001) polar surface have not been considered theoretically.…”

Section: Introductionmentioning

confidence: 99%

“…This surface charge compensation can be achieved, for instance, by desorbing native ions or adsorbing foreign charged entities on the surface [19]. The LAO (001) surface has been extensively studied both theoretically and experimentally [20][21][22][23][24][25][26][27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

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First-principles study of polar LaAlO (001) surface stabilization by point defects

Seo

Demkov

2011

Phys. Rev. B

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We use density functional theory to investigate the influence of surface vacancies on the surface stability of a stoichiometric free-standing LaAlO 3 (001) thin film. Defect-free three and five unit cell thick LaAlO 3 (001) thin films show macroscopic electric fields of 0.28 V/Å and 0.22 V/Å, respectively. The built-in electric field is sufficiently strong for the five unit cell thick film to undergo a dielectric breakdown in the local density approximation. We show that the electric field can be effectively compensated by La vacancies on the LaO surface, O vacancies on the AlO 2 surface, or both types of vacancy present at the same time. Comparing surface Gibbs free energies we show that several surface vacancy structures are thermodynamically stable.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First-principles study of polar LaAlO (001) surface stabilization by point defects

Seo

Demkov

2011

Phys. Rev. B

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“…4, where a quantum well of the Mott insulator LaVO 3 is placed in close proximity to the polar (Al 3+ (O 2-) 2 ) -surface of LaAlO 3 . 32 While in isolation, this polar surface reconstructs via oxygen vacancies and lattice distortions, 33 on short length scales it can alternatively modulation dope holes in the LaVO 3 well. 34 …”

Section: Electrostatic Boundary Conditions In Heterostructuresmentioning

confidence: 99%

Emergent phenomena at oxide interfaces

et al. 2012

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BASIC NOTIONSTransition metal oxides (TMOs) are an ideal arena for the study of electronic correlations because the s-electrons of the transition metal ions are removed and transferred to oxygen ions, and hence the strongly correlated d-electrons determine their physical properties such as electrical transport, magnetism, optical response, thermal conductivity, and superconductivity. These electron correlations prohibit the double occupancy of metal sites and induce a local entanglement of charge, spin, and orbital degrees of freedom. This gives rise to a variety of phenomena, e.g., Mott insulators, various charge/spin/orbital orderings, metal-insulator transitions, multiferroics, and superconductivity. 1 In recent years, there has been a burst of activity to manipulate these phenomena, as well as create new ones, using oxide heterostructures. 2 Most fundamental to understanding the physical properties of TMOs is the concept of symmetry of the order parameter. As Landau recognized, the essence of phase transitions is the change of the symmetry. For example, ferromagnetic ordering breaks the rotational symmetry in spin space, i.e., the ordered phase has lower symmetry than the Hamiltonian of the system. There are three most important symmetries to be considered here. (i) Spatial inversion (I), defined as r  -r. In the case of an insulator, breaking this symmetry can lead to spontaneous electric SLAC-PUB-14626 SIMES,

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“…use the errors for small calibration molecules with different functionals to estimate an error based upon the difference between two (or more in principle) is not perfect, but reasonable; it has been used in a slightly different form earlier with LDA and PW91 functionals [42]. In principle one might be able to do better with a Bayesian method as suggested by Mortensen et al [43].…”

Section: Discussionmentioning

confidence: 99%

The small unit cell reconstructions of SrTiO3(111)

et al. 2009

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We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO 3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate are the energies; what are the dominant low-energy structures and where do they lie on the surface phase diagram. Using test calculations of representative small molecules we compare conventional GGA with higher-order methods such as the TPSS meta-GGA and on-site hybrid methods PBE0 and TPSSh, the later being the most accurate. There are large effects due to reduction of the metal d oxygen sp hybridization when using the hybrid methods which are equivalent to a dynamical GGA+U, which leads to rather substantial improvements in the atomization energies of simple calibration molecules, even though the d-electron density for titanium compounds is rather small. By comparing the errors of the different methods we are able to generate an estimate of the theoretical error, which is about 0.25eV per 1x1 unit cell, with changes of 0.5-1.0 eV per 1x1 cell with the more accurate method relative to conventional GGA. An analysis of the plausible structures reveals an unusual low-energy TiO 2 -rich configuration with an unexpected distorted trigonal biprismatic structure. This structure can act as a template for layers of either TiO or Ti 2 O 3 , consistent with experimental results as well as, in principle, Magnelli phases. The results also suggest that both the fracture surface and the stoichiometric SrTiO 3 (111) surface should spontaneously disproportionate into SrO and TiO 2 rich domains, and show that there are still surprises to be found for polar oxide surfaces.

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Surface Reconstruction with a Fractional Hole:(5×5)R26.6°LaAlO3(001)

Cited by 53 publications

References 49 publications

First-principles study of polar LaAlO (001) surface stabilization by point defects

First-principles study of polar LaAlO (001) surface stabilization by point defects

Emergent phenomena at oxide interfaces

The small unit cell reconstructions of SrTiO3(111)

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