Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters

Adachi, Hirohiko; Tsukada, Masaru; Satoko, Chikatoshi

doi:10.1143/jpsj.45.875

Cited by 1,038 publications

(431 citation statements)

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“…It was further developed by Adachi and co-workers [47] and it has been used for various calculations on lanthanide systems [40,41,42,43,24,44]. These calculations are fully relativistic and so automatically include the spin-orbit interaction.…”

Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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We discuss recent progress and future prospects for the analysis of the 4f N −1 5d excited states of lanthanide ions in host materials. We demonstrate how ab-initio calculations for Ce 3+ in LiYF 4 may be used to estimate crystal-field and spin-orbit parameters for the 4f 1 and 5d 1 configurations. We show how excited-state absorption may be used to probe the electronic and geometric structure of the 4f N −1 5d excited states in more detail and we illustrate the possibilities with calculations for Yb 2+ ions in SrCl 2 .

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Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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“…DV-X molecular calculations were carried out using the SCAT code developed by Adachi et al [3]. The calculations were based on the Hartree-Fock-Slater approximation with an exchange correlation between electrons based on the Slater local exchange-correlation potential V xc given by…”

Section: Methodsmentioning

confidence: 99%

“…where ( ⃗) is the local electron density at position ⃗ [2][3][4]. In this calculation, is fixed at a constant value of 0.7, and the self-consistent charge approximation is employed.…”

Section: Methodsmentioning

confidence: 99%

Melting points and chemical bonding properties of 3d transition metal elements

Takahara

2014

IOP Conf. Ser.: Mater. Sci. Eng.

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Abstract. The melting points of 3d transition metal elements show an unusual local minimal peak at manganese across Period 4 in the periodic table. The chemical bonding properties of scandium, titanium, vanadium, chromium, manganese, iron, cobalt, nickel and copper are investigated by the DV-X cluster method. The melting points are found to correlate with the bond overlap populations. The chemical bonding nature therefore appears to be the primary factor governing the melting points. IntroductionIn general, the melting points of transition metals are much higher than those of main-group metals. The outermost as well as inner shell electrons contribute to the bonding in transition metals. Across Period 4 in the periodic table, the melting points of 3d transition metal elements show a maximal peak around vanadium and chromium. Further, the melting points decrease from chromium to copper and zinc. However, the melting points show a local minimal peak at manganese. This behavior is not entirely clear although there have been attempts to explain the anomaly [1,2].In the present work, the chemical bonding properties of scandium, titanium, vanadium, chromium, manganese, iron, cobalt, nickel and copper are investigated by the DV-X cluster method to clarify the local minimal peak at manganese.

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“…[12] In our study, the electronic structures of e-BGO and s-BGO were investigated by relativistic molecular orbital calculations using the DV-Xα method, the details of which are described in Ref. [13] …”

Section: Electronic Structures Calculated By Dv-xα Methodsmentioning

confidence: 99%

Comparative study of excitonic structures and luminescence properties of Bi₄Ge₃O₁₂ and Bi₁₂GeO₂₀

Itoh

Katagiri

Mitani

et al. 2008

Physica Status Solidi (b)

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Measurements of reflection, emission‐excitation, luminescence decay kinetics, and X‐ray photoelectron of Bi4Ge3O12 and Bi12GeO20 crystals have been performed, in addition to relativistic molecular orbital calculations. Both materials consist of the same elements but form different crystal structures. Based on the obtained results, the excitonic reflection structures and luminescence properties of Bi4Ge3O12 and Bi12GeO20 are discussed in comparison with each other. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters

Cited by 1,038 publications

References 25 publications

Spectroscopy of High‐Energy States of Lanthanide Ions

Spectroscopy of High‐Energy States of Lanthanide Ions

Melting points and chemical bonding properties of 3d transition metal elements

Comparative study of excitonic structures and luminescence properties of Bi₄Ge₃O₁₂ and Bi₁₂GeO₂₀

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Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters

Cited by 1,038 publications

References 25 publications

Spectroscopy of High‐Energy States of Lanthanide Ions

Spectroscopy of High‐Energy States of Lanthanide Ions

Melting points and chemical bonding properties of 3d transition metal elements

Comparative study of excitonic structures and luminescence properties of Bi4Ge3O12 and Bi12GeO20

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Product

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Comparative study of excitonic structures and luminescence properties of Bi₄Ge₃O₁₂ and Bi₁₂GeO₂₀