Publication Date

8-6-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1646525

Report Number

IS-J 10285

DOI

10.1063/5.0014018

Journal Title

Journal of Applied Physics

Volume Number

128

Issue Number

6

First Page

055112

Abstract

Using genetic algorithms for an unbiased structure search and first-principles total-energy calculations, a stable manganese nitride, Mn3N, is discovered. Mn3N is a nonmagnetic metal and isostructural to superhard Re3N. Mn3N exhibits a large bulk modulus and incompressibility comparable to that of the ultra-incompressible OsB. We show that the large bulk modulus can be attributed to the strong covalent bonding in this system. Phonon calculations and analysis confirm the dynamical stability of the Mn3N compound. We also show that weak electron–phonon coupling leads to a small superconducting transition temperature for Mn3N.

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, August 06, 2021

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