Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds

Cherrad, Djellal; Maouche, M.; Maamache, M.; Krache, L.

doi:10.1016/j.physb.2011.04.014

Cited by 32 publications

(12 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our calculated bulk lattice constant, a 0 , is 4.026 Å , in good agreement with other theoretical calculations. 20,21 In addition, the calculated lattice constant is smaller than the experimental data 22 by …”

Section: Basno 3 Bulk Structurementioning

confidence: 67%

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

Slassi

Hammi²,

Rhazouani

2017

Journal of Elec Materi

View full text Add to dashboard Cite

The surface relaxations, surface energies and electronic structures of BaOand SnO 2 -terminated BaSnO 3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO 3 (001) is slightly less than that of the SnO 2 -terminated BaSnO 3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO 2 termination.

show abstract

Section: Basno 3 Bulk Structurementioning

confidence: 67%

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

Slassi

Hammi²,

Rhazouani

2017

Journal of Elec Materi

View full text Add to dashboard Cite

show abstract

“…8,[11][12][13] Klintenberg et al performed density functional theory (DFT) based comprehensive computational data-mining of several materials to reveal the topological behavior of narrow band gap SSO.…”

mentioning

confidence: 99%

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr₃SnO: a first-principles study

et al. 2017

View full text Add to dashboard Cite

show abstract

“…The contributions to the DOS from the various orbitals can be readily identified as the top of the valence band (VB) is mainly due to oxygen p states and the bottom of the conduction band (CB) to tin s and p states, in agreement with previous accounts. [74][75][76][77] The two oxygen types, O ap and O eq , contribute differently to the total DOS because of their different concentration ( there are 4 O ap and 8 O eq in the cell). In their study of the CH 3 NH 3 SnI 3 orthorhombic perovskite, Bernal et al 78 observed that relevant information on the oxidation state of Sn ions can be obtained from the analysis of the projected DOS.…”

Section: Resultsmentioning

confidence: 99%

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite

Maul

Santos

Casassa

et al. 2018

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties. In particular, the electronic charge distribution is analyzed by Mulliken, Hirshfeld-I, Bader and Wannier approaches. Calculations are performed at the PBE and the PBE0 level (for doping with Cu, only PBE0), with both spin-restricted and spin-unrestricted formulations; unrestricted calculations are used for spin-polarized cases and for the naturally open-shell cases (Cu doping). An oxygen vacancy is found to have the tendency to reduce Sn neighbors by giving rise to an energy band within the energy band-gap of the pristine system, close to the valence band. At variance with what happens in the CaTiO3 perovskite (also investigated here), an oxygen vacancy in the CaSnO3 perovskite is found to lose two valence electrons and thus to be positively charged so that no F-center is formed. Regarding Cu doping, when one Sn atom is substituted by a Cu one, the most stable configuration corresponds to having the Cu atom as a first neighbor to the vacancy. These findings shed some light on the catalytic and phosphorous host properties of this perovskite.

show abstract

Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds

Cited by 32 publications

References 30 publications

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr₃SnO: a first-principles study

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite

Contact Info

Product

Resources

About

Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds

Cited by 32 publications

References 30 publications

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr3SnO: a first-principles study

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3perovskite

Contact Info

Product

Resources

About

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr₃SnO: a first-principles study

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite