کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562630 999592 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation of complex band structure for plane-wave nonlocal pseudopotential Hamiltonian
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Calculation of complex band structure for plane-wave nonlocal pseudopotential Hamiltonian
چکیده انگلیسی

We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials, although it can be used for any Hamiltonian that has a large (>100,000) basis set. Our method is particularly useful for the auxiliary periodic boundary condition transport calculation. The complex band structures of copper and gold nanowires, and bulk gold electrodes are presented. The nanowire wave functions are analyzed using effective mass pictures.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 48, Issue 3, May 2010, Pages 544–550
نویسندگان
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