Electronic structure correction via DFT+U+mBJ, ferroelectricity, n-type half-metallicity, and high figure of merit in B/C/N/F-substituted BaTiO3

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-15 DOI:10.1016/j.comptc.2025.115275

M. Usama , Bassem F. Felemban , Hafiz Tauqeer Ali , S. Nazir

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引用次数: 0

Abstract

The various features of the pristine (prist.)/X = B/C/N/F@O-substituted (subst.) BaTiO

_{3}

(BTO) perovskite oxide are investigated through

a b

i n i t i o

calculations. It is revealed that the prist. motif is a non-magnetic insulator keeping an bandgap (

E_{g}

) of 3.5 eV for GGA

+ U +

mBJ, which is in 100% accordance with the experimental one and contains a spontaneous polarization (P) of 28

μ

Ccm⁻². It is found that the X-substitution has a negative influence on structural distortions, resulting in lower P. The most astonishing feature is that the F@O-subst. BaO-layer-based structure displays an

n

-type half-metallic (HM) character holding a giant

E_{g}

of 3.3 eV in the spin-majority channel, which is large enough to prevent reverse leakage current and guarantee the HM state. Strikingly, a high figure of merit of 1.04/1.05 at 300 K makes the prist./F@O-subst. BaO-layer-based structure, valuable for designing the thermoelectric devices.

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通过DFT+U+mBJ、铁电性、N型半金属性和高品质系数对B/C/N/ f取代BaTiO3的电子结构进行校正

通过ab-initio计算研究了原始(prist.)/X = B/C/N/F@O-substituted (subst.) BaTiO3 （BTO）钙钛矿氧化物的各种特征。据透露，牧师。motif为GGA+U+mBJ的非磁性绝缘子，带隙（Eg）为3.5 eV，与实验结果完全一致，其自发极化(P)为28 μCcm−2。发现x取代对结构扭曲有负向影响，导致p较低，最惊人的特征是F@O-subst。基于bao层的结构显示出n型半金属（HM）特征，在自旋多数通道中具有3.3 eV的巨大Eg，足以防止反向泄漏电流并保证HM状态。引人注目的是，在300 K时，1.04/1.05的高数值使祭司./F@O-subst。基于包层结构，对热电器件的设计有价值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.