Physico-Chemical nanomaterials science
Groundstates of NdAlO3 with different magnetic configuration 
Baglov A.V.1,2, Khoroshko L.S.1,2
1 Energy Physics Department, Belarusian State University, Nezalezhnasci ave., 4, Minsk-220006, Belarus. 
E-mail: baglov@bsu.by
2 R&D Department, Belarusian State University Informatics and Radioelectronics. P. Browki str., 6, Minsk-220013, Belarus.

The yttrium orthoaluminate doped with neodymium ions (YAlO3:Nd3+) is an important material for the high-power lasers. Materials with partial or fully substituted Y ions with lanthanides ions are interesting for optoelectronics, spintronics, as substrates for deposition of wide-gap semiconductor thin films (GaN) and as oxide fuel cell materials. In this work we studied different magnetic configurations in NdAlO3 perovskite within density functional theory (DFT). We used the OpenMX code which implements DFT within pseudopotentials and pseudo-atomic orbitals [1,2]. The NdAlO3 perovskite includes 4 formula units per primitive cell and 4 Nd ions can form 4 magnetic configurations: one ferromagnetic (FM) and three antiferromagnetic (AFM), so called A-AFM, C-AFM, G-AFM. For all configurations lattice parameters and groundstate energy were calculated (table 1).
Table 1. Structural properties of NdAlO3 in different magnetic states
Magnetic 
configuration	Lattice parameter	Volume, Å3	Formation energy meV/formula unit	
	a, Å	b, Å	c, Å			
FM	5.32655	7.53619	5.34724	214.648	0	
A-AFM	5.32655	7.53619	5.34724	214.648	2.07	
C-AFM	5.32651	7.53553	5.34652	214.599	4.84	
G-AFM	5.32720	7.53374	5.34717	214.602	1.95	
The lattice parameters for all orderings are very close in contrast to perovskites contained with magnetic 3d-ions due to weak dependence of total energy on magnetic configurations. We established the FM ordering in the NdAlO3 has the lowest energy per formula unit. In the AFM case, the energies of G- and A-type ordering are very close and lay between FM and C-AFM ordering. It's related to realization of magnetic properties in this material by non-direct exchange between Nd ions and their interaction has a little effect on structural properties and total energy of this system.

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