First principles study of pressure-induced magnetic transition in CrN

作者：Meenaatci A T Asvini^*; Rajeswarapalanichamy R; Iyakutti K

来源：Physica B: Condensed Matter , 2011, 406(13): 2610-2615.

DOI：10.1016/j.physb.2011.03.076

• Chromium nitride
• Electronic structure
• structural phase transition
• Magnetic phase transition

First principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of chromium nitride. The equilibrium geometries, the magnetic moment, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of CrN is NaCl structure in the FM state. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 0.5549 Mbar is predicted. Our results indicate that CrN can be used as a hydrogen storage material.

• 出版日期2011-7-1