کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8001326 | 1516284 | 2014 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles calculations of electronic and optical properties of Mn-doped cubic HfO2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations based on DFTÂ +Â U were performed on electronic and optical properties of Mn-doped cubic HfO2. When Hf is replaced by Mn in cubic HfO2, a band gap (Eg) reduction is observed and an obvious increase at the top of valence band make the width of valence band broader by â¼7%. In the majority spin, the states near the Fermi level are attributed to Mn 3d states with a strong admixture of O 2p states, which results in a half-metallic ferromagnetism (HMF) behavior of the system and may be the reason to cause the band gap reduction. By Mn doping, it is found an obvious increase of refractive index, and also a new steep absorption peaks at lower energy region â¼2.8Â eV, which can be used for photo absorption applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 609, 5 October 2014, Pages 107-110
Journal: Journal of Alloys and Compounds - Volume 609, 5 October 2014, Pages 107-110
نویسندگان
Yu-Fen Zhang, Hao Ren, Zhi-Tao Hou, Cheng Wang, Shuai Zhao,