First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn)

Ghebouli, B.; Ghebouli, M.A.; Chihi, T.; Fatmi, M.; Boucetta, S.; Reffas, M.

doi:10.1016/j.ssc.2009.09.001

Cited by 26 publications

(17 citation statements)

References 29 publications

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“…6, respectively. The indirect Г-R gap, obtained in the GGA, equals 1.04 eV and is well compared with other theoretical findings [17,35]. The GW direct band gaps of SrSnO3 at high symmetry points are higher more than 3 eV (except R-R gap) in comparison to those values calculated in the GGA approach ( Table 1).…”

Section: Resultssupporting

confidence: 86%

“…The obtained band gaps Г-M are 2.49 eV and 3.12 eV in BaSnO3 and SrSnO3, respectively. While in other theoretical investigations the indirect gaps Г-R have been found for (Ba,Sr)SnO3 crystals [17,[35][36][37]. However, as can be seen, the indirect band gaps in (Ba,Sr)SnO3, found within the GW method, are better compared with measured values than those obtained by other approaches.…”

Section: Resultsmentioning

confidence: 63%

“…Electronic structure calculations of (Ba,Sr)SnO3 crystals have been performed within different approximations for the exchange-correlation functional [16-19, 35, 37]. But existing calculations obtained in the general gradient approximation (GGA) significantly underestimate band gaps [16,17,35]. Applying hybrid functional or TB-mBJ potential could improve accuracy of the calculations and the higher energy band gaps have been obtained in (Ba, Sr)SnO3 [16,18,19,37].…”

Section: Introductionmentioning

confidence: 99%

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The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Syrotyuk¹,

Lopatynskyi²,

Shved³

2018

J. Nano- Electron. Phys.

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The Green's function method, implemented in the first order of the perturbation theory (GW), was applied for an accurate description of the electronic structure of cubic BaSnO3 and SrSnO3 perovskites. First, the band structure of these materials was calculated within the generalized gradient approximation (GGA). Then, in order to obtain the accurate band gaps, the quasiparticle corrections to the eigenenergies were evaluated. The calculated electronic structure by means of the GW approximation was compared to the structure obtained within the GGA. The application of quasiparticle corrections to the eigenenergies led to a significant widening of the band gaps and provided a much better agreement with the experimental data. The GW corrections to the band energies, found for both crystals at the points of the first Brillouin zone, are quite different. Consequently, the use of a scissor operator can lead to errors in a calculation of the optical constants.

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Section: Resultssupporting

confidence: 86%

Section: Resultsmentioning

confidence: 63%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Syrotyuk¹,

Lopatynskyi²,

Shved³

2018

J. Nano- Electron. Phys.

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“…This assumption is confirmed by band-structure calculations which predict that E g increases with pressure (or decreasing lattice constant). 34 The structural phase transitions at 105 K from a cubic to a tetragonal state and around 65 K toward an orthorhombic phase also do not have any noticeable effect on E g . This suggests that the unusual T dependence of E g in STO is caused by the electron-phonon interaction.…”

Section: Resultsmentioning

confidence: 91%

Optical probe of ferroelectric order in bulk and thin-film perovskite titanates

et al. 2013

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We have measured the temperature dependence of the direct band gap E g in SrTiO 3 and BaTiO 3 and related materials with quantum-paraelectric and ferroelectric properties using optical spectroscopy. We show that E g exhibits an anomalous temperature dependence with pronounced changes in the vicinity of the ferroelectric transition that can be accounted for in terms of the Fröhlich electron-phonon interaction with an optical phonon mode, the so-called soft mode. In addition, we demonstrate that these characteristic changes of E g can be readily detected even in very thin films of SrTiO 3 with a strain-induced ferroelectric order. Optical spectroscopy thus can be used as a rather sensitive probe of ferroelectric order in very thin films of these titanates and probably also in subsequent multilayers and devices.

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“…Using our cohesive energies for the phase decomposition products of ZrTiO 3 , we can assess the relative stabilities of the reactions [48] 3.940 -GGA [49] 3.927 -GGA [50] 3.946 -Expt. [51,52] 3.901 ZrT iO…”

Section: Transmutation Of Srtio 3 → Perovskite Zrtiomentioning

confidence: 99%

Chemical evolution via beta decay: a case study in strontium-90

Marks

Carter

Sassi

et al. 2013

J. Phys.: Condens. Matter

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Using (90)Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO(3) and SrH(2). By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.

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First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn)

Cited by 26 publications

References 29 publications

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Optical probe of ferroelectric order in bulk and thin-film perovskite titanates

Chemical evolution via beta decay: a case study in strontium-90

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