کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1506760 993807 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations of the structural and electronic properties of Cu3MN compounds with M = Ni, Cu, Zn, Pd, Ag, and Cd
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First-principles calculations of the structural and electronic properties of Cu3MN compounds with M = Ni, Cu, Zn, Pd, Ag, and Cd
چکیده انگلیسی

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method to investigate the structural and electronic properties of copper-transition metal nitrides. In its ground state, Cu3N crystallizes in an anti-ReO3 type cell and it is a semiconductor material with a small indirect gap. In this paper, we report a study of Cu3MN compounds with M = Ni, Cu, Zn, Pd, Ag, and Cd. In the calculations, we have used the same anti-ReO3 type cell of Cu3N, but with the extra transition metal atom at the center of the cube. In particular, our calculated lattice parameters for copper nitride (a = 3.82 Å) and copper palladium nitride (a = 3.89 Å) are in excellent agreement with the experimental values of a = 3.807 Å and a = 3.86 Å, respectively. In all the cases we have studied, the addition of the transition metal atom modifies the electronic structure of Cu3N, turning all copper-transition metal nitrides into metals.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 9, Issue 2, February 2007, Pages 166–172
نویسندگان
, , ,