<i>Ab initio</i>electronic-structure calculations on the Nb/Zr multilayer system

Leuken, H. van; Czyżyk, M. T.; Springelkamp, F.; Groot, R.A. de

doi:10.1103/physrevb.41.5613

Cited by 72 publications

(43 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the construction of the LSW basis [15,18], the spherical waves were augmented by solutions of the scalar-relativistic radial equations indicated by the atomic-like symbols, 5s, 5p, 5d; 4s, 4p, 3d; and 3s, 3p, 3d corresponding to the valence levels of the parent elements Sn, Ti, and S, respectively. The internal l summation, used to augment a Hankel function at surrounding atoms, was extended to l = 3, resulting in the use of 4f orbitals for Sn and Ti.…”

Section: Methods Of the Calculationsmentioning

confidence: 99%

Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Fang

Groot

Wiegers

et al. 1996

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

IMPORTANT NOTE: You are advised to consult the publisher's version (publisher's PDF) if you wish to cite from it. Please check the document version below. Document VersionPublisher's PDF, also known as Version of record Publication date: 1996Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Fang, C. M., Groot, R. A. D., Wiegers, G. A., & Haas, C. (1996). Electronic structure of the misfit layer compound (SnS)1.20TiS2: band structure calculations and photoelectron spectra. Journal of Physics%3A Condensed Matter, 8(11). DOI: 10.1088/0953-8984/8/11/011 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Abstract. In order to understand the electronic structure of the incommensurate misfit layer compound (SnS) 1.20 TiS 2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS 2 and hypothetical SnS with a similar structure as in (SnS) 1.20 TiS 2 . The calculations show that the electronic structure is approximately a superposition of the electronic structures of the two components TiS 2 and SnS, with a small charge transfer from the SnS layer to the TiS 2 layer. The interlayer bonding between SnS and TiS 2 is dominated by covalent interactions. X-ray and ultraviolet photoelectron spectra of the valence bands are in good agreement with the band structure calculation.

show abstract

Section: Methods Of the Calculationsmentioning

confidence: 99%

Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Fang

Groot

Wiegers

et al. 1996

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…Ab initio band structure calculations were performed for Snl/3NbS2 with the LSW [28] method, and the ASW method [29] with spin--orbital interaction included for Pbl/3TaS2. A scalar relativistic Hamiltonian was used in both calculations.…”

Section: Calculation Methodsmentioning

confidence: 99%

Crystal structure and band structure calculations of and

Fang

Wiegers

Meetsma

et al. 1996

Physica B: Condensed Matter

View full text Add to dashboard Cite

Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2 Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Fang, C. M., Wiegers, G. A., Meetsma, A., de Groot, R. A., & Haas, C. (1996). Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2. Physica B, 226(4), 259 -267. DOI: 10.1016/0921-4526(96)00271-2 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractThe crystal structures of Pb~/3TaS2 and Sn~/3NbS2 were determined using single-crystal X-ray diffraction. The space group is P6322 and the unit cell dimensions are: a = 5.759(1 ), c = 14.813(1)A and a = 5.778(1), c = 14.394(1 )/~, for the Pb and Sn compounds, respectively. The post-transition metal atoms occupy one-third of the trigonal-antiprismatic holes between sandwiches NbS2 and TaS2. The Nb and Ta atoms are in trigonal-prismatic coordination by sulfur atoms. The stacking of sandwiches is the same as in 2H disulfides. The arrangement of the post-transition metal atoms is different for the two compounds. A bond valence calculation showed Sn and Pb to be divalent.Ab initio band structure calculations were performed for Snl/3NbS2 using the localized spherical wave method, and for Pbl/3TaS2 with the augmented spherical wave method with spin-orbital interactions included. The calculations show that the rigid band model is approximately valid for the electronic structures; the main difference with those of 2H-NbS2 and 2H-TaS2 being the presence of Sn 5s and 5p (Pb 6s and 6p) bands and a larger S 3p/Nb(Ta) 4d (5d) gap in the intercalates (l.0eV for Snl/3NbS2, 1.3 eV for Pbl/3TaS2). The Sn 5s (Pb 6s) bands are at the bottom (bonding) and top (antibonding) of the valence bands which range from about -7 to about 0 eV. The conduction bands are composed of Nb 4d:2 or Ta 5d~2 orbitals hybridized with S 3p. These bands are filled to about 0.3 holes per Nb (Ta), corresponding to a donation of two electrons per Sn (Pb). I. IntroductionDiSalvo et al. [1] were the first to study the compounds MxTaS2 with M a post-transition element (Ga, In, Ge, Sn, Pb); they used X-ray powder methods for characterization. Eppinga and Wiegers [2] synthesized, besides the compounds already found by DiSalvo et al.

show abstract

“…Ab initio band structure calculations were performed with the localized spherical wave (LSW) method [18] using a scalar-relativistic Hamiltonian. We used local-density exchange-correlation potentials [19] inside space-®lling, and therefore overlapping spheres around the atomic constituents.…”

Section: Band Structure Calculationsmentioning

confidence: 99%

“…In the construction of the LSW basis [18], the spherical waves were augmented by solutions of the scalar-relativistic radial equations indicated by the atomic symbols 4s, 4p and 4d; and 5s, 5p and 4d; 5s 5p and 5d; and 6s, 6p and 5d for Se, Ag, Te and Au, respectively. The internal l summation used to augment a Hankel function at surrounding atoms, was extended to l 3, resulting in the use of 4f orbitals for Se, Ag and Te, and 5f for Au.…”

Section: Band Structure Calculationsmentioning

confidence: 99%