Department of Physics, Indian Institute of Science Education and Research Bhopal, Bhopal 462 066, India.
Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal 462 066, India.
Phys Rev Lett. 2019 Sep 6;123(10):107201. doi: 10.1103/PhysRevLett.123.107201.
Epitaxial strain has been shown to drive structural phase transitions along with novel functionalities in perovskite-based thin films. Aliovalent doping at the A site can drive an insulator-to-metal and magnetic transitions in perovskites along with a variety of interesting structural and electronic phenomena. Using first-principles calculations, we predict the formation of a multiferroic half-metallic phase with a large magnetic moment in the double perovskite, Bi_{2}FeCrO_{6}, by coupling epitaxial strain with A-site hole doping. We also demonstrate that epitaxial strain can be used to manipulate the hole states created by doping to induce half-metal to insulator, antipolar to polar, antiferromagnetic to ferromagnetic, orbital ordering and charge ordering transitions. Our work also suggests that hole doping under strain could lead to mitigation of issues related to antisite defects and lowered magnetization in thin films of the material.
外延应变被证明可以驱动钙钛矿基薄膜中的结构相变和新的功能。A 位的同价掺杂可以在钙钛矿中驱动绝缘到金属和磁转变，以及各种有趣的结构和电子现象。通过第一性原理计算，我们通过外延应变与 A 位空穴掺杂相结合，预测了双钙钛矿 Bi_{2}FeCrO_{6}中形成具有大磁矩的多铁半金属相。我们还证明了外延应变可以用来操纵掺杂产生的空穴态，以诱导半金属到绝缘体、反铁磁到铁磁、轨道有序和电荷有序转变。我们的工作还表明，应变下的空穴掺杂可能会减轻与反位缺陷和材料薄膜中磁化强度降低相关的问题。
