Nanoscale Physics

The spin-resolved electronic structure: comparative study of doped crystals Si<Ni> and Si<B, Ni>

Syrotyuk S. V.1, Khoverko Yu. M.1,2, Shcherban N. O.1, Druzhinin A.A.1,2 

1 Semiconductor Electronics Department, Lviv Polytechnic National University, 
S. Bandera str., 12, Lviv-79013, Ukraine. 
2 Institute of Low Temperature and Structure Research PAS, Wroclaw, Poland
E-mail: svsnpe@gmail.com

	Investigation of semiconductors with transition metal impurities has attracted a lot of attention in the few last years. For example, in the paper [1] the magnetoresistance of Si whiskers doped with Ni and B elements has been studied. The electronic structure of Si crystal with transition metal impurities has been evaluated within the GGA approach on PAW basis states [2].
 Here we evaluate the electronic structure taking into account the strong correlated 3d electrons of transition element. All calculations were made by means of ABINIT code in the PAW formalism. The strong correlations are considered by means of the exchange-correlation functional PBE0. We calculated the spin-resolved electronic energy bands and density of states of the crystals Si15Ni1 and Si14B1Ni1. The results obtained here are shown in Fig. 1. 

Fig. 1. Electronic structure of the crystal Si15Ni1 for majority and minority spin.

As can be seen from Fig. 1 the crystal Si15Ni1 is a metal for the spin-up electronic states and a semiconductor for spin-down ones. We found that the crystals Si15Ni1 and Si14B1Ni1 are ferromagnetic semimetals.

1.	Druzhinin A., Ostrovskii I., Khoverko Yu., Yatsukhnenko S. Magnetic properties of doped Si <B, Ni> whiskers for spintronics // J.Nano Res.-2016.-39.-P. 43-54.
2.	Zhang Z.Z., Portoens B., Kai Chang, Peeters F.M., First-principles study of transition metal impurities in Si // Phys. Rev. B. -2008.-77, 155201.-P. 1-8.