The Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals. A Comparison with CuO and La2CuO4

Choisnet, J.; Ėvarestov, R. A.; Tupitsin, I. I.; Veryazov, Valera

doi:10.1002/pssb.2221790219

Cited by 9 publications

(2 citation statements)

References 36 publications

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“…The self-interaction is responsible for the fact that LSDA gives too small or zero band gaps for transition-metal oxides, in particular for the NiO crystal [20]. The CNDO band calculation of the NiO crystal gives the forbidden energy gap of about 3.5 eV which correlates with the experimental estimate 4.0 to 4.3 eV [21]. Table 3 gives some results obtained for the NiO crystal (the symmetry of the crystal was described by rhombohedral space group Did) in CNDO calculations of cyclic systems obtained by two and four times increasing of all the three basic translation vectors of the rhombohedral lattice ( L = 8 and L = 64, respectively).…”

Section: Local Properties Of the Electronic Structure In A Finite Modsupporting

confidence: 64%

Band and Localized States in Finite and Infinite Crystals

Ėvarestov¹,

Smirnov²

1993

Physica Status Solidi (b)

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The connection of symmetry groups, their irreduciblc and band representations for the models of finite and infinite crystals is considered in detail. The relation between localized (electronic and vibrational) states of finite and infinite crystals is studied on models. It is found that the Wannier states of an infinite crystal are reproduced well by Wannier states of cyclic systems with size slightly exceeding the region of their localization.

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Section: Local Properties Of the Electronic Structure In A Finite Modsupporting

confidence: 64%

Band and Localized States in Finite and Infinite Crystals

Ėvarestov¹,

Smirnov²

1993

Physica Status Solidi (b)

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“…It has structural similarity to the superconductor lanthanum cuprate, La 2 CuO 4 , (LCO); exhibits giant dielectric constant, has a rich electronic phase diagram and is also being actively explored for fuel cell applications. [1][2][3][4] The series, strontiumdoped lanthanum nickelates, La 2Àx Sr x NiO 4 may possess high oxygen ionic mobility due to their potassium nickel fluoride (K 2 NiF 4 )-type structure and their tendency toward oxygen hyperstoichiometry with high mobility in interstitial lattice sites. 5 A better understanding of the structural properties in epitaxial thin film form could therefore be of relevance.…”

Section: Introductionmentioning

confidence: 99%

Heteroepitaxy and crystallographic orientation transition in La_1.875Sr_0.125NiO₄thin films on single crystal SrTiO₃

2013

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We investigate the orientation transition and strain relaxation in oxygenated epitaxial strontiumdoped lanthanum nickelate, La 1.875 Sr 0.125 NiO 41d (LSNO) thin films grown on single crystal strontium titanate, SrTiO 3 (STO) substrates. Structural evolution has been studied as a function of film thickness by x-ray diffraction, pole figure analysis, and transmission electron microscopy (TEM). The LSNO layer grows epitaxial (OR1) with respect to the STO substrate with an orientation (001) OR1 //(001) STO and ,001. OR1 //,001. STO. This orientation is maintained up to approximately 15 nm as observed from TEM, at which point it undergoes reorientation and lattice mismatch strain relaxation. The growth continues with a new orientation (OR2) as (100) OR2 //(001) OR1 and with ,100. OR2 //,001. OR1 and ,001. OR2 //,001. OR1 with respect to the epitaxial LSNO layer. We consider possible mechanisms in detail leading to these phenomena given that the potassium nickel fluoride (K 2 NiF 4 )-structured lattice is able to accommodate excess oxygen interstitials and corresponding changes in the Ni valence state. By investigating the phase space of deposition parameters, we experimentally identify key factors leading to the reorientation phenomena.

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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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The Electronic Structure and the Chemical Bonding in NiO and La₂NiO₄ Crystals. A Comparison with CuO and La₂CuO₄

Cited by 9 publications

References 36 publications

Band and Localized States in Finite and Infinite Crystals

Band and Localized States in Finite and Infinite Crystals

Heteroepitaxy and crystallographic orientation transition in La_1.875Sr_0.125NiO₄thin films on single crystal SrTiO₃

Electronic structure and chemical bonding in Bi₂O₃

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The Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals. A Comparison with CuO and La2CuO4

Cited by 9 publications

References 36 publications

Band and Localized States in Finite and Infinite Crystals

Band and Localized States in Finite and Infinite Crystals

Heteroepitaxy and crystallographic orientation transition in La1.875Sr0.125NiO4thin films on single crystal SrTiO3

Electronic structure and chemical bonding in Bi2O3

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The Electronic Structure and the Chemical Bonding in NiO and La₂NiO₄ Crystals. A Comparison with CuO and La₂CuO₄

Heteroepitaxy and crystallographic orientation transition in La_1.875Sr_0.125NiO₄thin films on single crystal SrTiO₃

Electronic structure and chemical bonding in Bi₂O₃