Energy Band Structure of Rhombic Lead Monoxide

Bordovskii, G. A.; Gordeev, M. L.; Ermoshkin, A. N.; Izvozchikov, V. A.; Ėvarestov, R. A.

doi:10.1002/pssb.2221110246

Cited by 8 publications

(5 citation statements)

References 6 publications

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“…According to [8] in the tetragonal modification of PbO the bottom of the conduction band is of l-l symmetry, the top of the valence band is of Z; symmetry. It was also obtained that direct transitions are possible both at the points r and Z (with energy 2.2 and 2.6 eV, respectively).…”

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

“…According to [7] the top of the valence band and the bottom of the conduction band in p-PbO are situated on the symmetry directions TX and TR, respectively (symmetry point coordinates in BZ corresponding to tetragonal and orthorhombic PbO structures can be seen in Table 4). …”

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

“…Previously the band structure of the tetragonal modification of PbO was calculated in the framework of semiempirical approaches: the Mulliken-Rudenberg approximation (the self-consistent procedure included eight points in the Brillouin zone (BZ)) [8] and the extended Huckel method [9].…”

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

“…It was also obtained that direct transitions are possible both at the points r and Z (with energy 2.2 and 2.6 eV, respectively). The electronic structure of the orthorhombic modification of PbO was also calculated by the MR [7] and EH [8] methods. The comparison of the calculated band structures of a-and P-modifications of lead monoxide shows that only the states lying in the vicinity of the Fermi level E , differ significantly.…”

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

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The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

Ėvarestov

Veryazov

1991

Physica Status Solidi (b)

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Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

Section: The Band Structure Of Crystalline Lead Oxidesmentioning

confidence: 99%

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The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

Ėvarestov

Veryazov

1991

Physica Status Solidi (b)

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“…Our results contradict previous band calculations of Bi,O,. Mulliken-Rudenberg [6] and LMTO [7] methods were applied to investigate the electronic structure of 6-Bi20, and this oxide was found to be of metallic nature.…”

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Electronic structure and chemical bonding in Bi₂O₃

Ėvarestov

Shapovalov

Veryazov

1994

Physica Status Solidi (b)

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Bismuth (111) oxides and chalcogenides Bi,X, (X = 0, S, Se, Te) comprise a family of technologically important semiconductors [ 11. The high-temperature modification of Bi,O, is of interest as an ionic conductor. The knowledge of the electronic structure of Bi,O, is useful for understanding the bismuth valence state in the series of BaPb,-,Bi,O, and Ba, -,K,BiO, crystals. Both of them show superconducting properties in certain composition ranges [2,3]. Although band structure calculations of these complex crystals have been made [4, 51, the theoretical analysis of electronic structure and chemical bonding in bismuth oxides is restricted to an investigation of 6-Bi,03 with a simplified structure [6, 71.The electronic structure of bismuth oxide is studied by means of X-ray emission and photoelectron spectroscopy [8]. However, the electronic fine structure of different modifications of bismuth oxide is not discussed.Bismuth oxide crystallizes in four modifications [9]. The crystal structures of a- [lo] and p-Bi,O, [ll] were determined, but there are no reliable data on y-and 6-Bi20,. For the &modification several models were proposed [ 101. In theoretical studies one usually uses the idealized Sillen model. In Table 1 space groups and the shortest bismuth-oxygen distances are given for a-, p-, and &modifications. Although the average Bi-0 distance in all bismuth oxides is practically the same, the nearest distances in a-and P-modifications are shorter than in 6. Thus one may suppose a higher degree of ionicity in 6-Bi,03.In this note we report the results of self-consistent band CNDO (Complete Neglect of Differential Overlap) calculations of three crystalline modifications of Bi,O, : monoclinic a-Bi,O,, tetragonal b-Bi,O,, and cubic 6-Bi,03. The band theory approach based on the

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Self‐consistent energy band structure of tetragonal lead oxide

Bordovskii¹,

Gordeev²,

Ermoshkin³

et al. 1983

Physica Status Solidi (b)

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Two polymorphic modifications of lead oxide (rhombic PbO, and tetragonal hot) exist under normal conditions as enanthiomorphic crystal forms. This causes a simple transformation due to the similarity of lead sublattices /1 to 3/ and the coexistence of both forms not only in films and ceramics /4/ but also in single crystals /1, 2/.However, &Or and Rot have significantly different optical, electrical, and photoelectrical prgperties. Due to the absence of definite information about the nature and structure of energy bands in these materials the mechanisms of electronic processes in lead oxides are still unclear which complicates the application of lead oxides in electronics /4/. hot (space group Dh) by means of the self-consistent quantum-chemical method basing on the Mullikan-Ruedenberg approximations. Recently this method has been used to calculate electronic bands in alkali halides /5/, corundum /6/, and rhombic lead oxide crystals /7/.In the present note we report the results of band structure calculations of 7The calculated composition of electronic bands of PbO, shows that the highest occupied bands and the lowest free bands are built predominantly of 6s and 6p lead atomic orbitals (AO' s) and do not contain any significant part of oxygen A 0 s.The similarity of lead sublattices in -Or and PbOt and the difference in their optical and electrophysical characteristics suggests different natures of electronic bands in both crystals. The coordinates of atoms in the unit cell (UC) of PbOt and basic translational vectors were taken according to /8/, the parameters of ionisation potentials of lead 6s) 6p AW s and oxygen 2s) 2p A 0 s were defined a s in /7/ according to the data from /9/. Atomic orbitals for lead and oxygen were taken from /lo, 11/.

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Energy Band Structure of Rhombic Lead Monoxide

Cited by 8 publications

References 6 publications

The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

Electronic structure and chemical bonding in Bi₂O₃

Self‐consistent energy band structure of tetragonal lead oxide

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Energy Band Structure of Rhombic Lead Monoxide

Cited by 8 publications

References 6 publications

The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

The Electronic Structure of Crystalline Lead Oxides. I. Crystal Structure and LUC‐CNDO Calculations

Electronic structure and chemical bonding in Bi2O3

Self‐consistent energy band structure of tetragonal lead oxide

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Electronic structure and chemical bonding in Bi₂O₃