Journal
PHYSICAL REVIEW B
Volume 79, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.134117
Keywords
density functional theory; doping; ferroelectric ceramics; ground states; impurities; magnetic moments; magnetic susceptibility; manganese compounds; optical susceptibility; paramagnetic resonance; strontium compounds
Funding
- DNIPRO [14182XB]
- IFW Dresden (Germany)
- Institutional Research Plan [AVOZ10100521]
Ask authors/readers for more resources
We have performed density functional calculations for 40- and 90-atom supercells of SrTiO3 doped by manganese. We use the all-electron, full-potential local-orbital scheme. We show that Mn ion substituting for Sr occupies the off-central position. The ions of the host lattice also change their equilibrium positions when the material is doped, and the ground-state structure becomes polar. The calculated spontaneous magnetic moment of Sr1-xMnxTiO3 is 5 mu(B)/Mn ion, in contrast to SrTi1-xMnxO3 which exhibits the moment of 3 mu(B)/Mn. The calculation results are in accordance with the data of recent ESR and dielectric susceptibility measurements in SrTiO3:Mn ceramics and support the interpretation of observed dielectric anomalies as impurity-induced transition to a polar phase caused by Mn substituting for Sr.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available