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- W1979171680 abstract "The specific surface energy of the (112) face of the chalcopyrite structure AIBIIIC2VI compounds is calculated accounting for contributions from long-ranged, metallic forces and short-ranged, directional covalent forces. From the surface energies the bulk modulus and the atomization energy of all AIBIIIC2VI compounds are evaluated. A comparison with experimental data shows that the trends in these quantities are correctly described whilst their absolute values are overestimated by not more than about 10%. Die spezifische Oberflächenenergie der (112)-Fläche der AIBIIIC2VI-Verbindungen mit Chalkopyritstruktur wurde unter Berücksichtigung der Beiträge durch langreichweitige metallische Kräfte und durch kurzreichweitige, gerichtete kovalente Kräfte berechnet. Aus diesen Oberflächenenergien wurde der Kompressionsmodul und die Atomisierungsenergie aller AIBIIIC2VI-Verbindungen ermittelt. Ein Vergleich mit experimentellen Daten zeigt, daß die Trends in diesen Größen richtig beschrieben werden, während ihre Absolutwerte um etwa 10% überschätzt werden." @default.
- W1979171680 created "2016-06-24" @default.
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- W1979171680 date "1983-01-01" @default.
- W1979171680 modified "2023-10-09" @default.
- W1979171680 title "Simple theoretical estimate of surface energy, bulk modulus, and atomization energy of AIBIIIC2VI compounds" @default.
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- W1979171680 doi "https://doi.org/10.1002/crat.2170180517" @default.
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