Grosch, Georg H. and Range, Klaus-Jürgen (1996) Studies on AB(2)-type intermetallic compounds .1. Mg2Ge and Mg2Sn: Single-crystal structure refinement and ab initio calculations. JOURNAL OF ALLOYS AND COMPOUNDS, 235 (2). pp. 250-255. ISSN 0925-8388, 1873-4669
Full text not available from this repository.Abstract
The crystal structures of the two Zintl phases Mg2Ge and Mg2Sn have been refined using single-crystal X-ray data (anti-CaF2 type; Mg2Ge: a = 6.3849(4) Angstrom, R1 = 0.0149, wR2 = 0.0194; Mg2Sn: a = 6.7594(4) Angstrom, R1 = 0.0066, wR2 = 0.0165). Moreover we performed state-of-the-art ab initio calculations within the framework of density functional theory (DFT), in connection with the local density approximation (LDA) and scalar-relativistic, norm-conserving pseudopotentials. We calculated the structural and electronic properties of Mg2Ge and Mg2Sn, and obtained the valence charge transfer by applying the method of zero-flux surfaces. We found that a large charge transfer exists, but not as large as predicted by the Zintl-Klemm-Busmann concept.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BRILLOUIN-ZONE; SPECIAL POINTS; EQUATION; SOLIDS; STATE; zintl phases; magnesium-germanium alloys; magnesium-tin alloys; ab initio calculations; zero-flux surfaces; valence charge transfer |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Alumni or Retired Professors > Prof. Dr. Klaus-Jürgen Range |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Nov 2023 08:50 |
| Last Modified: | 02 Nov 2023 08:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51871 |
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