论文标题
Delafossite氧化物ptnio $ _2 $中的Weyl Metal阶段
Weyl Metal Phase in Delafossite Oxide PtNiO$_2$
论文作者
论文摘要
在密度功能理论计算的基础上，我们预测具有符号对称性的Ptnio $ _2 $的菱形结构中的Weyl点。从编队能量和声子计算中，PTNIO $ _2 $在结构上是稳定的。磁接地状态为铁磁，有效的磁矩为1.01 $μ_b$ /单位电池。电子结构显示了PT- $ 5D $，NI-$ 3D $和O- $ 2P $轨道的主要贡献，带有频段越过Fermi水平。高于费米水平的8 eV的轨道贡献来自pt- $ s，p $轨道，形成像表面费米表面光谱函数所证实的kagome一样的电子结构。我们发现沿磁性易于轴[100]的20对确认的Weyl节点。预计这些结果将为探索和理解Delafossites中的磁性Weyl物理学提供一个有用且令人兴奋的平台。
On the basis of density functional theory calculations we predict Weyl points in rhombohedral structure of PtNiO$_2$ having symmorphic symmetry. From the formation energy and phonon calculations, PtNiO$_2$ is found to be structurally stable. The magnetic ground state is ferromagnetic with an effective magnetic moment of 1.01 $μ_B$ per unit cell. The electronic structure shows major contributions from Pt-$5d$, Ni-$3d$ and O-$2p$ orbitals with band crossing close to the Fermi level. The orbital contribution around 8 eV above the Fermi level are from the Pt-$s,p$ orbitals forming a kagome like electronic structure confirmed by surface Fermi surface spectral function. We found 20 pairs of confirmed Weyl nodes along the magnetic easy axis [100]. These results are expected to provide a useful and exciting platform for exploring and understanding the magnetic Weyl physics in delafossites.
