2014 Volume 55 Issue 12 Pages 1878-1884
The electronic and magnetic properties of Mn2Sb1−xAsx (where x = 0,0.5,1) are investigated from first-principles total-energy calculations. The predicted magnetic ground states (ferrimagnetism for x = 0 and antiferromagnetism for x = 1) are in agreement with experimental observations; however, this is not the case for x = 0.5. Here, it is found that the artificial change of the surrounding atoms of Mn stabilizes the antiferromagnetism. A similar change stabilizes ferrimagnetism (antiferromagnetism) for x = 1 (x = 0). These results indicate that the environment around the Mn atoms plays a very important role in the stabilization of antiferromagnetism in the Mn2Sb1−xAsx system. In addition, an analysis of the sign of an effective exchange interaction as a function of the distance between the Mn atoms is performed.