Strain effect on the Néel temperature of SrTcO3 from first-principles calculations.

Generalized gradient approximation with on-site Coulomb corrections (GGA+ U ) method is used to investigate the effect of biaxial strain on the Néel temperature of SrTcO 3 . A series of hypothetical strains on SrTcO 3 are considered to simulate its being applied in SrTcO 3 -based devices. It is found that a tensile strain will decrease T N , while a compressive strain less than 6.6% will increase T N . At a compressive strain between 5.5% and 6.7%, a highest T N which is about 26.6% higher than that of the bulk material can be obtained. The higher T N can be experimentally achieved by growing SrTcO 3 on the common substrate STO/LSAT/NGO/LAO. Our work provides a theoretical basis for the application of high- T N SrTcO 3 in small devices. [ABSTRACT FROM AUTHOR]