کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1564095 | 999632 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic, dynamical, and dielectric properties of lanthanum oxysulfide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Electronic, dynamical, and dielectric properties of lanthanum oxysulfide Electronic, dynamical, and dielectric properties of lanthanum oxysulfide](/preview/png/1564095.png)
چکیده انگلیسی
The electronic band structure, lattice dynamics and dielectric properties of lanthanum oxysulfide (La2O2S) have been investigated within density functional theory. It is found that lanthanum oxysulfide is an indirect band-gap semiconductor. Density functional perturbation theory is employed to evaluate the phonon frequencies at the center of the Brillouin zone, the Born effective charge tensors, and the dielectric permittivity tensors. The results of a band-by-band decomposition of the Born effective charges are given and the origin of the anomalous Born effective charges and the character of the bonding are discussed. The present calculation predicts the frequencies of two IR-active modes that were not observed in experiment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 37, Issue 3, September 2006, Pages 300–305
Journal: Computational Materials Science - Volume 37, Issue 3, September 2006, Pages 300–305
نویسندگان
R. Vali,