Bulk modulus of cubic perovskites

Verma, Ajay Singh; Kumar, Abhishek

doi:10.1016/j.jallcom.2012.07.027

Cited by 101 publications

(43 citation statements)

References 34 publications

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“…The calculated equilibrium lattice constant (a), the bulk modulus (B 0 ) and the cohesive energy (E coh ) of the spin-polarized structure at T¼ 0 K for RbFeF 3 and RbNiF 3 are listed in Table 1. The calculated values are agreed with available theoretical and experimental results [27][28][29][30][31]. The calculated lattice constants of the present compounds are increasing as we traverse from Fe to Ni.…”

Section: Structural Propertiessupporting

confidence: 86%

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

Mubarak

Al-Omari

2015

Journal of Magnetism and Magnetic Materials

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Section: Structural Propertiessupporting

confidence: 86%

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

Mubarak

Al-Omari

2015

Journal of Magnetism and Magnetic Materials

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“…Comparison of the mechanical properties of the hybrid organic-inorganic with the fully inorganic APbBr 3 perovskite-structured material, reveals a slightly lower elastic modulus for If we assume naively that the bond length reflects the bond stiffness (the shorter, the stiffer), then, based on the average Pb-X bond length of the Cs + and CH 3 NH 3 + -based perovskites, the elastic modulus should have been higher for the hybrid than for the fully inorganic perovskite. The bond length and stiffness trends of 'classic' ionic (oxide) perovskite materials are such that the bulk modulus decreases as the ionic radius of the 'A' cuboctahedral group increases 28,29 .…”

Section: Resultsmentioning

confidence: 99%

Mechanical properties of APbX3 (A = Cs or CH3NH3; X= I or Br) perovskite single crystals

et al. 2015

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The remarkable optoelectronic, and especially photovoltaic performance of hybrid-organicinorganic perovskite (HOIP) materials drives efforts to connect materials properties to this performance. From nano-indentation experiments on solution-grown single crystals we obtain elastic modulus and nano-hardness values of APbX 3 (A=Cs, CH 3 NH 3 ; X=I, Br). The Young's moduli are ~14, 19.5 and 16 GPa, for CH 3 NH 3 PbI 3 , CH 3 NH 3 PbBr 3 and CsPbBr 3 , respectively, lending credence to theoretically calculated values. We discuss possible relevance of our results to suggested 'self-healing', ion diffusion and ease of manufacturing. Using our results, together with literature data on elastic moduli, we classified HOIPs amongst relevant materials groups, based on their elasto-mechanical properties.

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“…The elastic constants (C ij ) are used to determine the effect on material by applied stress. These constants have [45] b Ref [46] c Ref [5] d Ref [15] e Ref [18] f Ref [47]…”

Section: Elastic Propertiesmentioning

confidence: 99%

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Monir

Dahou

2020

SN Appl. Sci.

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Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO 3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with the generalized gradient approximation (GGA) for the exchange correlation potential as applied in WIEN2k code. The GGA + U approximation is also used to treat the f-states of Pr atoms and d-states of X atoms. We have also applied the analytical techniques for the structural parameters. The calculated structural parameters by both methods are in good agreement with experimental results. The calculated critical radii of the compounds exhibit ion conductivity as well as oxygen migration. The PrVO 3 , PrCrO 3 and PrFeO 3 compounds have a ductile nature, while PrMnO 3 is brittle. The calculated electronic properties reveal the metallic nature for the studied compounds. Double cell optimizations, density of states as well as magnetic moment confirm that these compounds are ferromagnetic metals. The negative value of formation energy confirms the stability of these compounds. Large and small values of Curie temperature in these compounds show strong and weak interaction among the magnetic atoms, respectively.

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Bulk modulus of cubic perovskites

Cited by 101 publications

References 34 publications

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

Mechanical properties of APbX3 (A = Cs or CH3NH3; X= I or Br) perovskite single crystals

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

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