Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure

Original Paper

Abstract

The structural, magnetic, electronic, and elastic properties of the new Mn-based Heusler alloy Mn2RuSi at high pressure have been investigated using the first-principles calculations within density functional theory. Present calculations predict that Mn2RuSi in stable \(F\bar {4}3m\) configuration is a ferrimagnet with an optimized lattice parameter 5.76 Å. The total spin magnetic moment is 2.01 μ B per formula unit and the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.48 and −0.66 μ B, respectively. Mn2RuSi exhibits half metallicity with an energy gap in the spin-down channels. The study of phase stability indicates that the elastic stiffness coefficients of Mn2RuSi with \(F\bar {4}3m\) structure satisfy the traditional mechanical stability restrictions until up to 100 GPa. In addition, various mechanical properties including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio along with elastic wave velocitieshave also been obtained and discussed in details in the pressure range of 0–100 GPa based on the three principle elastic tensor elements C 11, C 12, and C 44 for the first time.

Keywords

Electronic structure Phase stability Elastic properties Mn2RuSi alloy High pressure 

Notes

Acknowledgments

The authors would like to thank the support by the National Natural Science Foundation of China under Grant Nos. 11464027, 11464025, and 51562021, the Natural Science Foundation for Distinguished Young Scholars of Gansu Province under Grant No. 145RJDA323, the Program for Longyuan Youth Innovation Talents of Gansu Province, and the Colleges and Universities Scientific Research Program of Gansu Province under Grant Nos. 2015B-048 and 2015B-040.

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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous MetalsLanzhou University of TechnologyLanzhouPeople’s Republic of China
  2. 2.School of Mathematics and PhysicsLanzhou Jiaotong UniversityLanzhouPeople’s Republic of China
  3. 3.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduPeople’s Republic of China
  4. 4.Department of PhysicsLanzhou City UniversityLanzhouPeople’s Republic of China

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