First-Principles study on the structural and magnetic properties of half-metallic Strontium Nitride under high pressure | ||||
| Journal of the Egyptian Society for Basic Sciences-Physics | ||||
| Article 3, Volume 2, Issue 1 - Serial Number 5, April 2025, Page 23-50 PDF (1.25 MB) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/jesbsp.2025.341268.1025 | ||||
 View on SCiNiTO | ||||
| Author | ||||
Reham M Shabara  
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| 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. | ||||
| Keywords | ||||
| Strontium Nitride; half metallic; pressure effect; energy gap; first- principles study | ||||
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