Electron-doping induced multiferroicity and superior transport properties of PbTiO3

IF 4.6 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Science and Engineering: B Pub Date : 2025-03-16 DOI:10.1016/j.mseb.2025.118209

Rafia Anar , Usman Saeed , Hafiz Tauqeer Ali , S. Nazir

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引用次数: 0

Abstract

Using ab-initio methods, 5d-transition metals (TM) = Re-/Os-/Ir-doping effects on the various aspects of the PbTiO

_{3}

(PTO) perovskite oxide (PO) are studied. Our results revealed higher/lower electrical/thermal conductivity, resulting in a superior figure of merit of 0.79/0.75/0.79 in the pristine/Re-/Ir@Ti-doped structure at 300 K. A non-magnetic insulator state is found in the pristine one exhibits a high polarization (P) of 88

μ

Ccm⁻². Conversely, the Re-/Os-/Ir@Ti-doped system becomes a ferromagnetic semiconductor holding an

E_{g}

of 0.358/0.447/0.643 eV with a total magnetic moment of 2.90/1.93/0.92

μ_{B}

and partial spin moment of 1.43/1.05/0.49

μ_{B}

having ＋ 4(5

d^{3}

)/＋ 4(5

d^{4}

)/＋ 4(5

d^{5}

) states. Notably, TM doping reduces octahedral distortions, leading to a decrease in P of 48/53/52

μ

Ccm⁻² in the Re-/Os-/Ir@Ti-doped motif and Curie temperature of 220/195/177 K.

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电子掺杂诱导PbTiO3的多铁性和优越的输运性质

利用ab-initio方法，研究了5d-过渡金属（TM）= Re-/Os-/Ir-掺杂对PbTiO3（PTO）包晶氧化物（PO）各方面的影响。我们的研究结果表明，在 300 K 时，掺杂棱晶/Re-/Ir@Ti 的结构具有较高/较低的导电性/导热性，其优点系数为 0.79/0.75/0.79。相反，掺杂 Re-/Os-/Ir@Ti- 的系统则成为铁磁性半导体，其 Eg 为 0.358/0.447/0.643 eV，总磁矩为 2.90/1.93/0.92 μB，部分自旋矩为 1.43/1.05/0.49 μB，具有＋ 4(5d3)/＋ 4(5d4)/＋ 4(5d5) 态。值得注意的是，TM 掺杂减少了八面体畸变，导致 Re-/Os-/Ir@Ti- 掺杂图案的 P 值下降 48/53/52 μCcm-2，居里温度为 220/195/177 K。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.