First-Principles study on the structural and magnetic properties of half-metallic Strontium Nitride under high pressure

Document Type : Original Article

Author

Physics Department, Faculty of Science, Taibah University, Al-Madinah al Munawarah, Saudi Arabia Physics Department, Faculty of Science, Damietta University, , New Damietta, Egypt

Abstract

We investigated the structural and magnetic properties of Strontium Nitride (SrN) in three
structures under hydrostatic pressure using first principles calculations based on the Generalized
Gradient Approximation (GGA). We predicted that SrN is a perfect half-metallic material in the
ground state of its three structures: Rock salt (RS), Cesium Chloride (CsCl) , and Zinc blende (ZB)
with a total magnetic moment of 1µB. These materials have many applications in many fields,
especially in spintronics. The energy gaps for RS, CsCl and ZB are 2.766, 2.238, and 2.644 eV
respectively. Density of states, band structures, bulk modulus and its pressure derivative are
calculated for the three structures. The effect of high pressure on the total partial moments is
included in this work. We studied the effect of pressure on the value of the energy gap and of the
half-metallic property in these compounds. At ambient pressure, the three structures exhibit half-
metallicity, however it disappears at higher pressures. We predicted that SrN compound in RS,
CsCl and ZB structures loses half metallic property and turns into metallic material upon applying
pressures of nearly 120 GPa, 70 GPa, 55 GPa respectively.

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