Synthesis of Manganese Mononitride with Tetragonal Structure under Pressure

oleh: Dajian Huang, Caoping Niu, Bingmin Yan, Bo Gao, Lailei Wu, Dongzhou Zhang, Xianlong Wang, Huiyang Gou

Format: Article
Diterbitkan: MDPI AG 2019-09-01

Deskripsi

The exploration of the vast phase space of transition metal nitrides is critical for discovering novel materials and potential technological applications. Manganese mononitride with a tetragonal structure (space group <i>I</i>4<i>/mmm</i>) was synthesized in a laser-heating diamond anvil cell, which could be quenched to ambient pressure. The bulk modulus of 173 GPa was measured using in situ high-pressure diffraction, and the axial compressibility shows that, under pressure, the <i>a</i> direction is much more compressible than the <i>c</i> direction in tetragonal MnN. DFT results with correction of the on-site repulsion (GGA + <i>U</i>) confirm that tetragonal MnN is energetically stable and antiferromagnetic. This study highlights the need to include on-site repulsion to understand 3<i>d</i> metal nitrides.