论文标题
应变工程高温铁磁氧氧气取代的NAMNF3来自第一原理
Strain-engineered high-temperature ferromagnetic Oxygen-substituted NaMnF3 from first principles
论文作者
论文摘要
使用第一原理计算，我们研究了使用平面双轴菌株的氧取代的NAMNF3（NAMNF1.5O1.5）的磁，电子和结构特性。为简单起见，使用含氧八面体的结构用于探索潜在的物理机制。我们发现，氧气八面体诱导了从绝缘抗fiferromagnet到高温半金属铁磁铁的过渡。更重要的是，居里温度可以显着提高，甚至可以通过施加拉伸应变来达到室温。随着双轴拉伸应变的交换耦合常数的变化趋势可以归因于Jahn Teller扭曲和旋转失真的合作效应。预计这些发现可以丰富NAMNF3的多功能性，并使其成为Spintronic应用的有前途的候选人。
Using first-principles calculations, we investigated the magnetic, electronic, and structural properties of oxygen-substituted NaMnF3 (NaMnF1.5O1.5) with in-plane biaxial strain. For simplicity, a structure containing an oxygen octahedron is used to explore the underlying physical mechanism. We found that the oxygen octahedron induces a transition from an insulating antiferromagnet to a high-temperature half-metallic ferromagnet. More importantly, the Curie temperature can be significantly enhanced and even might reach room temperature by applying tensile strain. The changing trends of exchange coupling constants with the increasing biaxial tensile strain can be attributed to the cooperative effects of Jahn-Teller distortion and rotation distortion. It is expected that these findings can enrich the versatility of NaMnF3 and make it a promising candidate for spintronic applications.
