An investigation on the bonding in MgO, CaO, SrO and BaO from the MEM electron density distributions

Israel, S.; Ramachandran, K.; Srinivasan, N.; Mohanlal, S. K.

doi:10.1016/s0022-3697(02)00434-1

Cited by 25 publications

(6 citation statements)

References 13 publications

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“…available in the literature [11,[21][22][23][24][25][26][27][28]. The present results agree well with the previous experimental reports for the binary compounds [21,24,[26][27][28].…”

Section: Compositional Dependence Of the Lattice Parameterssupporting

confidence: 93%

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Ghebouli

Bouhemadou

et al. 2011

Journal of Alloys and Compounds

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“…available in the literature [11,[21][22][23][24][25][26][27][28]. The present results agree well with the previous experimental reports for the binary compounds [21,24,[26][27][28].…”

Section: Compositional Dependence Of the Lattice Parameterssupporting

confidence: 93%

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Ghebouli

Bouhemadou

et al. 2011

Journal of Alloys and Compounds

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“…Here, in case of host CaO, transition pressure calculated by ab initio method is much closer to the experimental value [33] as compared to that calculated by CTIP method, whereas in case of host MgO no accurate experimental value of phase transition is reported yet and one conclusion [34] has been drawn that this pressure must be greater than 100 GPa. However, some theoretical findings predicted the lower transition pressure for MgO at around 200 GPa [35,36] and few reported its higher value of 1050 GPa [37] and best estimated value of phase transition pressure is found to be 500 GPa [38,39]. In view of the best estimates for the host binary oxides of Mg 1Àx Ca x O, our ab initio results are very close to its experimental and theoretical counterparts, whereas in case of solid solutions In Fig.…”

Section: Resultssupporting

confidence: 83%

High pressure phase transitions in Mg_1–xCa_xO: Theory

Srivastava

Chauhan

Singh

et al. 2011

Physica Status Solidi (b)

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“…Refs. [33–36] for a sample of the theoretical and experimental data on this, at first glance, simple system). In any event, if chemical feasibility is defined as we suspect, all Mg charges are still chemically feasible.…”

Section: Computed Atomic Charges In Ionic Compoundsmentioning

confidence: 99%

Reply to ‘comment on “extending Hirshfeld‐I to bulk and periodic materials”’

2012

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The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO 3 and La 2 Ce 2 O 7 , using our previously presented method for calculating Hirshfeld-I charges in Solids [J. Comput. Chem.. doi: 10.1002/jcc.23088]. It is shown that the use of pseudo-valence charges is sufficient to retrieve the full all-electron Hirshfeld-I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over 200 atoms, underlining the relatively low cost for large systems. A number of theoretical issues is formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on "expectations" for atomic charges. PACS numbers:Our recent extension of the Hirshfeld-I method to solids and periodic systems 1 , allows for the calculation of atoms in molecules (AIM) in solid state codes using common techniques as pseudo-potentials and plane wave basis sets. As a Hirshfeld-type method, 2 it relies on atomic reference densities that are used to construct AIM weight functions w(r) that allow to extract an AIM density function from a computed system electron density distribution (EDD). As was shown by us, when using pseudo-potentials and plane waves, some issues appear that require attention when generating atomic reference densities.1 However, we showed that the delocalization problem can be handled, and that it is actually part of the larger conceptual problem of defining reference densities for anions. In addition, we showed that the use of pseudo-potentials, and their resulting pseudo-valence charges, can provide the all-electron values for the atomic charges. Finally, we showed that the method scales favorably for large systems.In a comment to our paper, 3 T. A. Manz raises some questions which we address here in detail. His criticisms and suggestions can be summarized as:1. Hirshfeld-I atomic charges do not give "chemically feasible" atomic charges and improved performance of Atoms in Molecules (AIM) methods may be obtained by combining spherical averaging and Hirshfeld-I methods. 3. The presented computational scaling was insufficiently justified.In the following paragraphs we address each of these comments, from a theoretical as well as a computational perspective.

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An investigation on the bonding in MgO, CaO, SrO and BaO from the MEM electron density distributions

Cited by 25 publications

References 13 publications

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

High pressure phase transitions in Mg_1–xCa_xO: Theory

Reply to ‘comment on “extending Hirshfeld‐I to bulk and periodic materials”’

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An investigation on the bonding in MgO, CaO, SrO and BaO from the MEM electron density distributions

Cited by 25 publications

References 13 publications

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

High pressure phase transitions in Mg1–xCaxO: Theory

Reply to ‘comment on “extending Hirshfeld‐I to bulk and periodic materials”’

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High pressure phase transitions in Mg_1–xCa_xO: Theory