First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure
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Using the first-principles method based on the density functional theory, we investigated the magnetic stability of sp half-metal ferromagnets SrC and BaC in rocksalt (RS), zincblende (ZB), and nickel arsenide (NA) structures under external pressure. The magnetic moments, total energy of magnetic and nonmagnetic phases, and lattice constants are calculated as a function of the applied pressure. The calculations show the occurrence of pressure-induced magnetic phase transitions which are mainly resulted from the band widening of anion p states. It is also confirmed that for both SrC and BaC, the rocksalt structure is the most stable phase among the three phases.
KeywordsFirst-principles calculations SP half-metal ferromagnets Magnetism stability Pressure