Ferromagnetism and structural deformation in monolayer alpha lead oxide induced by N and F doping: New insights from first principles,International Journal of Quantum Chemistry

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Ferromagnetism and structural deformation in monolayer alpha lead oxide induced by N and F doping: New insights from first principles
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-04 , DOI: 10.1002/qua.26268
Shibghatullah Muhammady ₁ , Fatimah A. Noor ₁ , Rena Widita ₁ , Yudi Darma ₁

Affiliation

We study the structural, electronic, and magnetic properties of monolayer α ‐PbO_0.875A _0.125 (A = N, F), which are calculated using first principles. As a result, N doping induces local ferromagnetism centered at the N²⁻ site, originating from the spin‐down N 2p valence states. On the other hand, F doping induces nonmagnetism and induces ab ‐plane deformation, where F⁻ receives one electron to its nearest‐neighboring Pb^1.75+ ions. N doping redshifts the bandgap of the undoped system and transforms it to be indirect, while F doping blueshifts the bandgap through the Burstein‐Moss effect. The hybridization of Pb 6p and O 2p orbitals is stronger near the A site than that of the crystal structure edge. Our result shows new insights, predicting possible experimental results for future functional device applications.

中文翻译：

N和F掺杂在单层α氧化铅中的铁磁性和结构变形：第一原理的新见解

我们研究了使用第一原理计算的单层α- PbO _0.875A _0.125（A = N，F）的结构，电子和磁性。结果，N掺杂引起了以自旋降N 2p价态为中心的，以N ^2-部位为中心的局部铁磁性。在另一方面，F掺杂诱导非磁性并且诱导的AB -平面变形，其中F ^-接收一个电子到其最近邻的Pb ^1.75+离子。N掺杂使未掺杂系统的带隙发生红移并将其转换为间接，而F掺杂通过Burstein-Moss效应使带隙发生蓝移。在A位附近，Pb 6p和O 2p轨道的杂化比晶体结构边缘的杂化强。我们的结果显示了新的见识，并预测了未来功能设备应用的可能实验结果。

更新日期：2020-07-05

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