Theoretical study of structural, electronic, lattice dynamical and dielectric properties of SrAl2O4
作者： Bo Liu , Mu Gu , Xiaolin Liu , Shiming Huang , Chen Ni
DOI: 10.1016/J.JALLCOM.2011.01.046
关键词:
摘要: Abstract We investigate the structural, electronic, lattice dynamical, and dielectric properties of SrAl2O4 within density-function theory. The crystal structure is fully relaxed, structural parameters are found to be well consistent with experimental data. first pressure derivatives bulk modulus predicted 2.5 4.3 for local density approximation (LDA) generalized gradient (GGA), respectively. electronic band shows that valence maximum comprised O 2p states a small amount Al 3s 3p states, conduction minimum Sr 5s 2p, states. phonon frequencies at center Brillouin zone permittivity tensors calculated using perturbation (ɛ∞) static (ɛ0) theoretically by calculations both LDA GGA formalisms. results show isotropic, while exhibits somewhat anisotropic due dominant ionic contributions in permittivity.
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