423154

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

Article

Last updated: 27 Apr 2025

Subjects

-

Tags

Theoretical Material Science including models of superconductivity, interface problems.

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.

DOI

10.21608/jesbsp.2025.341268.1025

Keywords

Strontium Nitride, half metallic, pressure effect, Energy Gap, first- principles study

Authors

First Name

Reham

Last Name

Shabara

MiddleName

M

Affiliation

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

Email

rshabara@taibahu.edu.sa

City

-

Orcid

0000-0003-1216-3627

Volume

2

Article Issue

1

Related Issue

55191

Issue Date

2025-04-01

Receive Date

2024-12-02

Publish Date

2025-04-01

Page Start

23

Page End

50

Print ISSN

3009-7274

Link

https://jesbsp.journals.ekb.eg/article_423154.html

Detail API

http://journals.ekb.eg?_action=service&article_code=423154

Order

3

Type

Original Article

Type Code

2,942

Publication Type

Journal

Publication Title

Journal of the Egyptian Society for Basic Sciences-Physics

Publication Link

https://jesbsp.journals.ekb.eg/

MainTitle

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

Details

Type

Article

Created At

27 Apr 2025