A first-principles study on structural stability and magnetoelectric coupling of two-dimensional BaTiO3 ultrathin film with Cr and Cu substituting Ti site

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

APL Materials Pub Date : 2024-09-19 DOI:10.1063/5.0223008

Haigen Gao, Bing Wang

引用次数: 0

Abstract

A study on Jahn–Teller distortion reveals that the configuration with Ti-substitution is more stable than that in the case of Ba-replacement. However, magnetoelectric coupling is weak as no spontaneous polarization is formed in the doped unit cell. Taking the atomic radius, low price, and electronegativity into account, Cu was selected to replace Ti together with Cr. Formation energy and phonon spectrum show structural stability. The spontaneous polarization was calculated to be 0.110, 0.114, and 0.247 and 8.078, 0.288, and 0.255 μC/cm2, respectively, in the Cr- and Cu-doped unit cell, corresponding to the directions [100], [010], and [001]. With the application of electric fields, the total magnetic moment was generally enhanced, which resulted in a strong magnetoelectric coupling. In addition, the corresponding coefficient is more than 10 V/cmOe, indicating that the modified BaTiO3 may be a good candidate for single-phase multiferroics. Clearly, co-doping with nonferromagnetic and nonmagnetic elements increases the diversity of new multiferroics.

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以 Cr 和 Cu 替代 Ti 位点的二维 BaTiO3 超薄薄膜的结构稳定性和磁电耦合第一性原理研究

对贾恩-泰勒畸变的研究表明，钛置换的构型比钡置换的构型更稳定。然而，磁电耦合很弱，因为在掺杂的单位晶胞中没有形成自发极化。考虑到原子半径、低价格和电负性等因素，我们选择铜与铬一起取代钛。形成能和声子谱显示了结构的稳定性。计算得出，在铬和铜掺杂的单位晶胞中，自发极化分别为 0.110、0.114 和 0.247 以及 8.078、0.288 和 0.255 μC/cm2，分别对应于[100]、[010]和[001]方向。在电场作用下，总磁矩普遍增强，从而产生了很强的磁电耦合。此外，相应的系数超过了 10 V/cmOe，这表明改性 BaTiO3 可能是单相多铁氧体的良好候选材料。显然，非铁磁性和非磁性元素的共掺杂增加了新型多铁氧体的多样性。

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

APL Materials NANOSCIENCE & NANOTECHNOLOGYMATERIALS SCIE-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

9.60

自引率

3.30%

发文量

199

审稿时长

2 months

期刊介绍： APL Materials features original, experimental research on significant topical issues within the field of materials science. In order to highlight research at the forefront of materials science, emphasis is given to the quality and timeliness of the work. The journal considers theory or calculation when the work is particularly timely and relevant to applications. In addition to regular articles, the journal also publishes Special Topics, which report on cutting-edge areas in materials science, such as Perovskite Solar Cells, 2D Materials, and Beyond Lithium Ion Batteries.