Tight-binding study of hcp Zn and Cd

Sha, Xuejun; Papaconstantopoulos, D. A.; Mehl, Michael J.; Bernstein, Noam

doi:10.1103/physrevb.84.184109

Cited by 10 publications

(4 citation statements)

References 55 publications

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“…Our results are in agreement with previous calculations on Cd [27]. We have presented a new method for the improvement of the LAPW description of the electronic band structure by using two linearization energies for the same (l, m) partial component.…”

Section: Hexagonal Close Packed Structure Of CDsupporting

confidence: 90%

Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

Николаев

Lamoen

Partoens

2016

The Journal of Chemical Physics

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In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the u̇l-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.

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Section: Hexagonal Close Packed Structure Of CDsupporting

confidence: 90%

Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

Николаев

Lamoen

Partoens

2016

The Journal of Chemical Physics

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“…From the left-hand side panel and from the comparison of the different calculated states shown, we can observe the already known hybridization of the Zn-4s, 3p, and 3d orbitals, in good agreement with earlier work [58][59][60][61].…”

Section: Electronic Properties: Zn Bulksupporting

confidence: 90%

Total energy calculation for the metallic hcp phase of Zn in the bulk, layered, and quantum dot limits

Olguı́n¹

2020

Condens. Matter Phys.

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The structural and electronic properties of the metallic hcp phase of Zn in the bulk, monolayer, bilayer, and quantum dot limits have been studied by using total energy calculations. From our calculated density of states and electronic band structure, in agreement with previous work, bulk hybridization of the Zn-4s, 3p, and 3d orbitals is obtained. Furthermore, we found that this orbital hybridization is also obtained for the monolayer, bilayer, and quantum dot systems. At the same time, we found that the Zn monolayer and bilayer systems show electronic properties characteristic of lamellar systems, while the quantum dot system shows the behavior predicted for a 0D system.

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“…The energetically higher-lying orbitals are dominated by s and p contributions as is the case for bulk hcp-Cd where the bands around the Fermi level have mixed s and p character. 59…”

Section: Trends In the Electronic Propertiesmentioning

confidence: 99%

Growth patterns and structural motifs of cadmium clusters with up to 60 atoms: disordered or not?

Kohaut

Springborg

2016

Phys. Chem. Chem. Phys.

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Using two different approaches, the structures of Cd clusters are optimized. At first, parameterized density-functional calculations using the DFTB method in combination with evolutionary algorithms provide one set of candidate structures. Second, earlier proposed structures based on the Gupta potential provide a second set. Subsequently, all structures of each set are re-optimized using parameter-free density-functional calculations. It turned out that those based on the DFTB calculations in almost all cases were those of the lowest total energy. By analysing the structural properties as a function of cluster size information on growth patterns can be extracted. Thereby, the results show a certain preference that the atoms of the inner parts have surroundings as found in bulk hcp Cd. Furthermore, for larger size ranges, we could identify a specific growth pattern, implying that most of these clusters cannot be classified as being disordered. The results show also that the 4d electrons have only a weak influence on the properties of the clusters that, however, is so strong that a jellium-like model occasionally becomes inaccurate in describing the properties. In particular, the question at which size the clusters can be considered to be metallic becomes non-trivial to answer. Further arguments based on a comparison of the HOMO-LUMO gaps with the Kubo gap, however, suggested the non-metallic properties in the studied size range.

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Tight-binding study of hcp Zn and Cd

Cited by 10 publications

References 55 publications

Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

Total energy calculation for the metallic hcp phase of Zn in the bulk, layered, and quantum dot limits

Growth patterns and structural motifs of cadmium clusters with up to 60 atoms: disordered or not?

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