Open AccessVirtual-crystal doping study in novel superconductor MgCNi3
Author(s) -
Ma Rong,
Jiahong Zhang,
Jiaojiao Du,
Su Liu,
Mei Liu
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.6580
Subject(s) - condensed matter physics , superconductivity , doping , materials science , magnetic moment , ferromagnetism , crystal (programming language) , spin (aerodynamics) , physics , computer science , thermodynamics , programming language
Using full potential linearized augmented plane wave method and considering local spin density approximation, we study superconducting and magnetic properties in virtual-crystal doped MgCNi3. The electronic band structure, bulk modulus and its pressure derivative, magnetic moment and its variation rate are calculated. It is found that: for electron-doped Mg1-xAlxCNi3(0≤x≤0.5), the superconductivity and magnetic fluctuations decrease gradually with increasing doping. For hole-doped Mg1-xNaxCNi3 with x=0.12, a ferromagnetic phase transition occurs and superconductivity disappears. In the hole doping range of 0≤x<0.12, there is the unstable superconducting state with spin fluctuations.