First principles study of interactions of oxygen–carbon

First principles study of interactions of oxygen–carbon–vacancy in bcc Fe

You Yuan^{1, †}, Yan Mu-Fu², Yan Ji-Hong³, Sun Gang¹, Wang Chao¹

(a) DOS of Fe atoms in pure Fe, (b) DOS of O atoms in configuration Cfg O Oct , (c) DOS of Fe atoms in the first nearest neighboring to O in configuration Cfg O Oct , (d) DOS of O atoms in configuration Cfg O − O 1 , and (e) DOS of Fe atoms in the first nearest neighboring to O in configuration Cfg O − O 1 .