Electronic, Magnetic and Elastic Properties of Mn-Doped Mo2FeB2: First-Principles Calculations

Abstract

Abstract: Structure stability, magnetism, electronic structure and elastic properties of (Mo,Fe,Mn)₃B₂ are determined with first-principles calculations. Density functional theory and ultrasoft pseudopotentials are used. Antiferromagnetic case has the lowest energy, indicating that it is ground state. DOS and population of (Mo,Mn,Fe)B₂ are similar to those of Mo₂FeB₂. From density of states and overlap populations, it is found that B-B and B-Mo are covalent bonding and they give positive contribution to shear modulus. According to analysis of magnetism, Fe and Mn atoms play the key point. However, Mn doping has weak effect on bonding and elastic properties of hard phase Mo₂FeB₂.

Key words: density functional theory, electronic structures, magnetic, elastic

CLC Number:

O482

WANG Bin, LIU Ying, YE Jinwen. Electronic, Magnetic and Elastic Properties of Mn-Doped Mo₂FeB₂: First-Principles Calculations[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(6): 726-736.

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Electronic, Magnetic and Elastic Properties of Mn-Doped Mo₂FeB₂: First-Principles Calculations

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