Perovskite R(3)over-barc phase AgCuF3: multiple Dirac cones, 100% spin polarization and its thermodynamic properties
Perovskite R(3)over-barc phase AgCuF3: multiple Dirac cones, 100% spin polarization and its thermodynamic properties
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钙钛矿%20R(3)over-barc%20phase%20AgCuF3:%20multiple%20Dirac%20cones,%20100%%20spin%20极化%20and%20its%20热力学%20性质
DOI：
10.1107/s2052520619004177
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发表时间：
2019
影响因子：
1.9
通讯作者：
Wang Xiaotian
中科院分区：
文献类型：
--
作者：
Kuang Minquan;Li Tingzhou;Cheng Zhenxiang;Khachai Houari;Khenata R;Yang Tie;Lin Tingting;Wang Xiaotian
最近，Zhang，Jiao，Kou，Liao & Du研究了实验合成的R{\bar 3}c相LaCuO 3 [J. Mater. C（2018），6，6132-6137]，并且他们发现这种材料在其非自旋极化电子结构中表现出多个狄拉克锥。受这项研究的启发，这里的重点是一种新的R{\bar 3}c相材料，AgCuF 3，它具有多个狄拉克锥和100%自旋极化特性的组合。与非自旋极化的LaCuO 3系统相比，AgCuF 3中的自旋极化狄拉克行为是本征的。考虑了库仑相互作用、均匀应变和自旋轨道耦合的影响，考察了多狄拉克锥的稳定性和半金属行为。研究了不同温度和压力下的热力学性质，包括归一化体积、热体积膨胀系数、定容热容和德拜温度。通过从头算分子动力学模拟和材料的形成能研究了该材料的热稳定性和相稳定性。
Very recently, experimentally synthesized R{\bar 3}c phase LaCuO3 was studied by Zhang, Jiao, Kou, Liao & Du [J. Mater. Chem. C (2018), 6, 6132–6137], and they found that this material exhibits multiple Dirac cones in its non-spin-polarized electronic structure. Motivated by this study, the focus here is on a new R{\bar 3}c phase material, AgCuF3, which has a combination of multiple Dirac cones and 100% spin polarization properties. Compared to the non-spin-polarized system LaCuO3, the spin-polarized Dirac behavior in AgCuF3 is intrinsic. The effects of on-site Coulomb interaction, uniform strain and spin–orbit coupling were added to examine the stability of its multiple Dirac cones and half-metallic behavior. Moreover, the thermodynamic properties under different temperatures and pressures were investigated, including the normalized volume, thermal volume expansion coefficient, heat capacity at constant volume and Debye temperature. The thermal stability and the phase stability of this material were also studied via ab initio molecular dynamic simulations and the formation energy of the material, respectively.