First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)
Data(s) |
2007
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Resumo |
The elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os) are investigated via first-principles calculations. The calculated results are in agreement with the experimental and other theoretical data. The high ratios of bulk modulus to shear modulus 2.7, 2.0, and 1.8 for gamma'-Fe4N, RuFe3N, and OsFe3N, respectively, indicate that they have good ductility. gamma'-Fe4N possesses the largest B/C-44 (3.41) ratio, which suggests that it is much prone to shearing. The net magnetic moment per formula unit decreases from 9.90 for gamma'-Fe4N, 7.66 for RuFe3N, to 6.80 mu(B) for OsFe3N. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Zhao E;Xiang HP;Meng J;Wu ZJ.First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os),CHEMICAL PHYSICS LETTERS ,2007 ,449(1-3):96-100 |
Palavras-Chave | #IRON NITRIDES #GAMMA'-FE4N #CRYSTAL #RHFE3N #FE16N2 #MN4N |
Tipo |
期刊论文 |