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Anharmonic temperature factors of zinc selenide determined by X-ray diffraction from an extended-face crystal
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1980
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Materials ScienceInorganic ChemistryCrystal StructureZinc Blende StructureEngineeringTransition Metal ChalcogenidesZinc SelenideX-ray DiffractionApplied PhysicsCondensed Matter PhysicsDispersion CorrectionsSolid-state ChemistryElemental MetalChemistryExtended-face CrystalCrystallographyCrystal Structure Design
Generalized structure factor expressions are derived for the zinc blende structure. Inclusion of dispersion corrections is shown to give rise to the breakdown of Friedel's law for all-even-index reflections, an effect due to the presence of bonding or anharmonicity. X-ray intensity measurements from an extended-face crystal are interpreted within the generalized structure factor formalism to yield the B factors BZn = 1.020 ± 0.005 Å2 and BSe = 0.739 ± 0.008 Å2 and an effective cubic anharmonic thermal parameter {\cal B}ZnSe = βZn/α3Zn - βSe/α3Se = --(6.8 ± 1.1) × 1036 J-2 Å3 at 296 K. These are compared with values for other zinc blende compounds and with theoretically calculated B factors.