Y2O3介电和振动性质的第一性原理研究

Abstract

Abstract:

The structural,vibrational and dielectric properties of Y2O3 are calculated with both the localdensity approximation (LDA) and the generalized gradient approximation (GGA).Results of electronic dielectric tensors,static dielectric tensors,Born effective charges and phonon frequencies at the Brillouin zone center are reported in the framework of density functional perturbation theory.Group theory is adopted to identify these phonon modes at the center of Brillouin zone.Comparisons are made between values from LDA and GGA,indicating that for the calculations of different properties,LDA and GGA have their own advantages.

Key words: Y2O3;first principles;LDA;GGA;dielectric properties

CLC Number:

TN213

WANG Wen-Chen, ZHANG Xian, CENG Qiang-Feng, LI Hui. Dielectric and Vibrational Properties of Y2O3 from First Principles[J]., 2010, 23(7): 44-48.

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Dielectric and Vibrational Properties of Y2O3 from First Principles

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