Effect of Si doping on structure, thermal expansion and magnetism of antiperovskite manganese nitrides Mn3Cu1−xSixN

A first-principles study on the negative thermal expansion material: Mn3(A0.5B0.5)N (A=Cu, Zn, Ag, or Cd; B=Si, Ge, or Sn)

“…After averaging the volumes of all the configurations, we find the volume of PM state is close to that of the configuration with lowest energy, implying that at magnetic transition, the volume contraction will disappear. This result agrees with the experiment, in which the NTE could not occur in Mn 3 (Cu 0.5 Si 0.5 )N. 35 From the results above, we find the configuration Γ 5g is very necessary to the NTE, and for the compounds with dopant from Si to Sn, this configuration becomes more stable. Meanwhile, the energy distribution of all the configurations considered becomes wider, implying the energy difference between the PM state and the lowest energy state increases from Mn 3 (Cu 0.5 Si 0.5 )N to Mn 3 (Cu 0.5 Sn 0.5 )N and so the transition temperature increases, too.…”

Effect of Cu doping on structural and magnetic properties of antiperovskite Mn3Ni(Cu)N thin films

“…For one thing, depending on the empirical knowledge, the T N in Mn 3 XN is determined by the number of valence electrons on X, n v [19]. As known, Cu has one valence electrons (n v ¼ 1) while Ni has two (n v ¼ 2), when Ni is replaced by Cu, the electron concentration of Mn 3d -N 2p covalent bond should have been weakened, and then, the T N temperature has to be decreased [19]. For another, the tendency of magnetic transition depending on Cu content is associated with the exchange interactions between the nearestneighbor MneMn moments as well.…”

Effects of Cr Substitution on Negative Thermal Expansion and Magnetic Properties of Antiperovskite Ga1−xCrxN0.83Mn3 Compounds

“…In 2005, Takenaka firstly reported the broadening of MVE window in Cu 1− x Ge x NMn 3 (Takenaka and Takagi, 2005). From then on, many studies reported the NTE properties in ANMn 3 (A = Zn, Ga, Ag, and Cu) by substituting A with non-magnetic elements, such as Ge, Sn, Si (Sun et al, 2007, 2010a,b; Huang et al, 2008; Takenaka et al, 2008; Dai et al, 2014). Neutron diffraction studies indicated that the pronounced MVE occurs due to the ordering of the non-collinear triangular Γ 5g AFM spin configuration, and the non-magnetic element doping slows down the ordering of Γ 5g AFM phase (Iikubo et al, 2008a; Song et al, 2011; Deng et al, 2015a,b).…”