当前位置：
X-MOL 学术
›
Int. J. Quantum Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Structural, ferroelectric, and optical properties of Bi3+ doped YFeO3: A first‐principles study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-23 , DOI: 10.1002/qua.26551 Espiridión Martínez‐Aguilar 1 , H'Linh Hmŏk 2, 3 , Jordi Ribas‐Ariño 4 , Jesús María Siqueiros Beltrones 5 , Rosendo Lozada‐Morales 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-23 , DOI: 10.1002/qua.26551 Espiridión Martínez‐Aguilar 1 , H'Linh Hmŏk 2, 3 , Jordi Ribas‐Ariño 4 , Jesús María Siqueiros Beltrones 5 , Rosendo Lozada‐Morales 1
Affiliation
|
The orthoferrites with the general formula RFeO3 (R = Ho, Er, Lu, Sc, and Y) have recently attracted a great deal of attention because they are promising candidates for a second generation of multiferroic materials. In this computational work, the structural, ferroelectric and optical properties of the YFeO3 perovskite oxide (YFO) and a Bi‐doped YFeO3 were analyzed. Bi‐substitution in YFO leads to an increase of its lattice parameters by virtue of the larger ionic radius of Bi3+. Both compounds exhibit a G‐type antiferromagnetic ground state. The calculations disclose a significant spontaneous polarization along the [101] direction of YFO‐Bi, which originates in the asymmetric distribution of the charges around the Bi3+ ions, as a result of the Bi‐6s electrons. The electric polarizability of YFO is increased upon Bi3+‐doping and the more significant components of the real permittivity tensor of YFO‐Bi are those associated with the direction along which the maximum value of spontaneous polarization is observed. The spontaneous polarization of YFO‐Bi found in this work reveals that this compound holds the potential for the next generation of multi ferroic materials.
中文翻译：
掺Bi3 +的YFeO3的结构，铁电和光学性质：第一性原理研究
通式为RFeO 3（R = Ho，Er，Lu，Sc和Y）的正铁氧体最近吸引了很多关注，因为它们有望成为第二代多铁性材料的候选物。在此计算工作中，分析了YFeO 3钙钛矿氧化物（YFO）和Bi掺杂YFeO 3的结构，铁电和光学性质。由于Bi 3+的离子半径较大，YFO中的双取代导致其晶格参数增加。两种化合物均显示出G型反铁磁基态。计算结果显示沿YFO-Bi的[101]方向有明显的自发极化，这是由于Bi 3+周围电荷的不对称分布引起的Bi-6 s电子产生的离子。YFO的电极化率随Bi 3+掺杂而增加，YFO-Bi的实际介电常数张量的更重要组成部分是与观察到自发极化最大值的方向相关的分量。在这项工作中发现的YFO-Bi自发极化表明该化合物具有下一代多铁性材料的潜力。
更新日期：2020-11-23
中文翻译：
掺Bi3 +的YFeO3的结构，铁电和光学性质：第一性原理研究
通式为RFeO 3（R = Ho，Er，Lu，Sc和Y）的正铁氧体最近吸引了很多关注，因为它们有望成为第二代多铁性材料的候选物。在此计算工作中，分析了YFeO 3钙钛矿氧化物（YFO）和Bi掺杂YFeO 3的结构，铁电和光学性质。由于Bi 3+的离子半径较大，YFO中的双取代导致其晶格参数增加。两种化合物均显示出G型反铁磁基态。计算结果显示沿YFO-Bi的[101]方向有明显的自发极化，这是由于Bi 3+周围电荷的不对称分布引起的Bi-6 s电子产生的离子。YFO的电极化率随Bi 3+掺杂而增加，YFO-Bi的实际介电常数张量的更重要组成部分是与观察到自发极化最大值的方向相关的分量。在这项工作中发现的YFO-Bi自发极化表明该化合物具有下一代多铁性材料的潜力。
京公网安备 11010802027423号