Molecular cluster approach to magnesium and calcium oxide crystals. I. Perfect crystals

A. N. Ermoshkin; E. A. Kotomin; R. A. Evarestov

doi:10.1002/pssb.2220720240

Molecular cluster approach to magnesium and calcium oxide crystals. I. Perfect crystals

A. N. Ermoshkin^*
, E. A. Kotomin
, R. A. Evarestov

^*Šī darba korespondējošais autors

St. Petersburg State University

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

12 Atsauces (Scopus)

Kopsavilkums

The model of the molecular cluster (MC) is used to determine the properties of the perfect crystals MgO and CaO (the widths of the valence bands and forbidden gap, the effective charges of ions). The effective charges in the perfect crystal are shown to be ±1.6 in MgO and ±1.8 in CaO, which indicates high degree of covalency effects of the chemical bonding in these crystals. The obtained band widths are in reasonable agreement with the results of the other band structure calculations. The best results are obtained when the MC simulating the perfect crystal is chosen in the form of the LUC, that means that even the indirect consideration of the translational symmetry turns to be more important than that of the point symmetry.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	787-794
Lapu skaits	8
Žurnāls	Physica Status Solidi (B): Basic Research
Sējums	72
Izdevuma numurs	2
DOIs	https://doi.org/10.1002/pssb.2220720240
Publikācijas statuss	Publicēts - 1 dec. 1975
Ārēji publicēts	Jā

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abstract = "The model of the molecular cluster (MC) is used to determine the properties of the perfect crystals MgO and CaO (the widths of the valence bands and forbidden gap, the effective charges of ions). The effective charges in the perfect crystal are shown to be ±1.6 in MgO and ±1.8 in CaO, which indicates high degree of covalency effects of the chemical bonding in these crystals. The obtained band widths are in reasonable agreement with the results of the other band structure calculations. The best results are obtained when the MC simulating the perfect crystal is chosen in the form of the LUC, that means that even the indirect consideration of the translational symmetry turns to be more important than that of the point symmetry.",

author = "Ermoshkin, \{A. N.\} and Kotomin, \{E. A.\} and Evarestov, \{R. A.\}",

year = "1975",

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TY - JOUR

T1 - Molecular cluster approach to magnesium and calcium oxide crystals. I. Perfect crystals

AU - Ermoshkin, A. N.

AU - Kotomin, E. A.

AU - Evarestov, R. A.

PY - 1975/12/1

Y1 - 1975/12/1

N2 - The model of the molecular cluster (MC) is used to determine the properties of the perfect crystals MgO and CaO (the widths of the valence bands and forbidden gap, the effective charges of ions). The effective charges in the perfect crystal are shown to be ±1.6 in MgO and ±1.8 in CaO, which indicates high degree of covalency effects of the chemical bonding in these crystals. The obtained band widths are in reasonable agreement with the results of the other band structure calculations. The best results are obtained when the MC simulating the perfect crystal is chosen in the form of the LUC, that means that even the indirect consideration of the translational symmetry turns to be more important than that of the point symmetry.

AB - The model of the molecular cluster (MC) is used to determine the properties of the perfect crystals MgO and CaO (the widths of the valence bands and forbidden gap, the effective charges of ions). The effective charges in the perfect crystal are shown to be ±1.6 in MgO and ±1.8 in CaO, which indicates high degree of covalency effects of the chemical bonding in these crystals. The obtained band widths are in reasonable agreement with the results of the other band structure calculations. The best results are obtained when the MC simulating the perfect crystal is chosen in the form of the LUC, that means that even the indirect consideration of the translational symmetry turns to be more important than that of the point symmetry.

UR - https://www.scopus.com/pages/publications/0016643210

U2 - 10.1002/pssb.2220720240

DO - 10.1002/pssb.2220720240

M3 - Article

AN - SCOPUS:0016643210

SN - 0370-1972

VL - 72

SP - 787

EP - 794

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 2

ER -

Molecular cluster approach to magnesium and calcium oxide crystals. I. Perfect crystals

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