Theoretical and experimental study of non-stoichiometric SrRuO&lt;sub&gt;3&lt;/sub&gt; : a role of oxygen vacancies in electron correlation effects

Masys, Šarūnas; Jonauskas, V.; Grebinskij, S.; Mickevičius, S.; Pakštas, Vidas; Senulis, M.

doi:10.3952/physics.v53i3.2720

Cited by 7 publications

(1 citation statement)

References 24 publications

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“…For the CRYSTAL calculations, small-core Hay–Wadt pseudopotentials were employed to describe the core electrons of Sr and Ru atoms. The valence part of the basis set for Sr was adopted from the SrTiO 3 study, whereas the valence functions for Ru were applied from our previous work on nonstoichiometric SrRuO 3 . Regarding the oxygen atom, an all-electron basis set was taken from the calcium carbonate study .…”

Section: Computational Detailsmentioning

confidence: 99%

The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation

Masys

Jonauskas

2018

Crystal Growth & Design

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Although strain engineering provides a unique opportunity to dramatically alter the properties of various oxides, precise determination of the crystalline structure of the strained thin films is not a straightforward experimental task. Fortunately, the situation can be improved by combining experimental efforts with theoretical modeling. In this work, we present a first-principles investigation of the crystalline structure of tensile strained SrRuO3 thin film grown in the (110) orientation on the DyScO3 substrate. Previous experimental findings suggest that investigated SrRuO3 thin film prefers Cmcm or I4/mmm space group symmetry; however, our systematic analysis based on energetic and geometric considerations reveals that P21/m symmetry with its tilt system a + b – c – is the most favorable one among 15 octahedral rotation patterns inherent for perovskites. The results of performed modeling indicate the need for low-temperature crystalline data in order to ensure a more accurate comparison between experiment and ab initio calculations.

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Section: Computational Detailsmentioning

confidence: 99%

The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation

Masys

Jonauskas

2018

Crystal Growth & Design

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Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

2018

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Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc.

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On the crystalline structure of orthorhombic SrRuO3: A benchmark study of DFT functionals

Masys

Jonauskas

2016

Computational Materials Science

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By investigating the crystalline structure of ground-state orthorhombic SrRuO 3 , we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA), generalized-gradient approximation (GGA), and hybrid functional families. Recent experimental success in stabilizing tetragonal and monoclinic phases of SrRuO 3 at room temperature sheds a new light on the ability to accurately describe geometry of this material by applying first-principles calculations. Therefore, our work is aimed to analyse the performance of different DFT functionals and provide some recommendations for future research of SrRuO 3 . A comparison of the obtained results to the low-temperature experimental data indicates that revised GGAs for solids are the best choice for the lattice constants and volume due to their nice accuracy and low computational cost. However, when tilting and rotation angles appear on the scene, a combination of the revised GGAs with the hybrid scheme becomes the most preferable option. It is important to note that a worse performance of LDA functional is somewhat compensated by its realistic reproduction of electronic and magnetic structure of SrRuO 3 , making it a strong competitor if the physical features are also taken into account.

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Theoretical and experimental study of non-stoichiometric SrRuO<sub>3</sub> : a role of oxygen vacancies in electron correlation effects

Cited by 7 publications

References 24 publications

The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation

The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation

Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

On the crystalline structure of orthorhombic SrRuO3: A benchmark study of DFT functionals

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Theoretical and experimental study of non-stoichiometric SrRuO<sub>3</sub> : a role of oxygen vacancies in electron correlation effects

Cited by 7 publications

References 24 publications

The Crystalline Structure of Tensile Strained SrRuO3: A First-Principles Investigation

The Crystalline Structure of Tensile Strained SrRuO3: A First-Principles Investigation

Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

On the crystalline structure of orthorhombic SrRuO3: A benchmark study of DFT functionals

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Product

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The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation

The Crystalline Structure of Tensile Strained SrRuO₃: A First-Principles Investigation