Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Otrokov, M. M., Ernst, A., Tugushev, V. V., Ostanin, S. A., Buczek, P., Sandratskii, L. M., Fischer, G., Hergert, W., Mertig, I., Kuznetsov, V. M., Chulkov, E. V.

Ab initio study of the magnetic ordering in Si/Mn digital alloys
Physical Review B 84, (14),pp 144431/1-11 (2011)
We present a first-principles study of the electronic structure and exchange interactions in Si/Mn digital magnetic alloy (DMA) consisting of Mn monolayers embedded in a Si matrix stacking along [001] direction. The main focus of our study is on the dependence of magnetic properties on the morphology of the Mn monolayer. Three different structural models for the Mn monolayer are considered: manganese in substitutional (i), interstitial (ii), and both interstitial and substitutional (iii) positions. The atomic positions in Si/Mn DMA are determined by means of the VASP code and then serve as input for multiple-scattering calculations for the electronic and magnetic structure. The magnetic force theorem is used to evaluate the exchange coupling parameters. A Heisenberg model based on those parameters is used to estimate magnon frequencies and magnetic phase-transition temperatures for different anisotropies. The magnetic properties of Si/Mn DMA are found to be strongly dependent on the underlying crystalline structure.

TH-2011-41