Exploring the origin of p-type half-metallic ferromagnetism in beryllium doped alkali based perovskites

被引：29

作者：

Mahmood, Q. ^{[1
]}

Ul Haq, Bakhtiar ^{[2
]}

Yaseen, M. ^{[3
]}

Shahid, Atiba ^{[4
]}

Laref, A. ^{[5
]}

机构：

[1] Imam Abdulrahman Bin Faisal Univ, Fac Sci, Dept Phys, PO 383, Dammam 31113, Saudi Arabia

[2] King Khalid Univ, Fac Sci, Dept Phys, AFMOL, POB 9004, Abha, Saudi Arabia

[3] Univ Agr Faisalabad, Dept Phys, Faisalabad 38040, Pakistan

[4] Univ Punjab, Dept Phys, Lahore 54000, Pakistan

[5] King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia

来源：

SOLID STATE COMMUNICATIONS | 2019年 / 299卷

关键词：

Half-metallic ferromagnetism; Spin-polarized system; Double exchange model; Density functional theory; Curie temperature; ALLOYS; ZNO;

D O I：

10.1016/j.ssc.2019.113654

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The thermodynamic stability and half-metallic ferromagnetism of alkali-based beryllium perovskites XBeO3 (X = Li, Na, K, Rb, and Cs) in cubic phase have been analyzed by the first-principles approach. Our results show that more energy is released in the ferromagnetic (FM) phase than the antiferromagnetic (AFM) phase during optimization, revealing the FM phase more stable than the AFM state. Moreover, the thermodynamic, structural and mechanical stabilities in FM state has been confirmed by the enthalpy of formation, tolerance factor, and Born stability criteria for cubic structured perovskites. The Heisenberg classical model has been used to predict the Curie temperature and spin polarization. The hole mediated double-exchange mechanism illustrates spin-coupling based half-metallic ferromagnetism that leads to XBeO3 as potential materials for spintronic device fabrication. The strong hybridization between the atomic states of 16-atom supercell, especially, the p-p coupling of p-X and p-O yields the total magnetic moment 3 mu(B)/unit cell.

引用

页数：6

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