کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5452954 | 1513842 | 2016 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles](/preview/png/5452954.png)
چکیده انگلیسی
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated within density functional theory (DFT) exhibit different behaviors of the nf elements (n = 4, 5 respectively). Charge analysis allows to formally express the two compounds as [A2Cr]â¼5+ [N3 ]â¼5â thus classifying them as covalent nitrides, i.e. far from formal exchange of ±9 electrons. From the establishment of the energy-volume equations of state, the two compounds are found with hardness magnitudes: B0(A = Ce) = 192 GPa and B0(A = U) = 243 GPa, within range of oxides due to covalent metal-nitrogen bonding described within overlap matrix analysis. The uranium compound is harder due to a smaller volume and less compressible U versus Ce metals. From relativistic spin orbit coupling calculations both compounds are found to exhibit finite magnetizations on Ce, U and Cr with opposite sign of A versus Cr and the long range magnetic order is identified as ferrimagnetic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Condensed Matter - Volume 9, December 2016, Pages 13-18
Journal: Computational Condensed Matter - Volume 9, December 2016, Pages 13-18
نویسندگان
Samir F. Matar, Charbel N. Kfoury,