论文标题
使用密度理论的$ SMFEO_3 $的结构，弹性和电子特性
Structural, Elastic and Electronic Properties of $SmFeO_3$ using Density Functional Theory
论文作者
论文摘要
我们对正交samarium orthoferrite $ smfeo_3 $的结构，弹性和电子性质进行第一原理模拟。许多不同的密度功能，例如局部密度近似，广义梯度近似，Hubbard相互作用修改的功能，修改后的BECKE $ - $ JOHNSON近似值和HEYD $ -SCUSERIA $ - $ ERNZERIA $ - $ ERNZERHOF HYBRID HYBRID功能已用于模拟确切的电子交易所交换。我们估计基态对$ SMFEO_3 $的不同磁性配置的能量。 $ smfeo_3 $的晶体结构以晶格参数，原子位置，相关离子半径，键长和键角的特征为特征。 $ smfeo_3 $正骨结构的稳定性是根据其弹性属性模拟的。对于电子结构模拟，我们根据雅各布梯子中具有不同程度的计算复杂性的密度功能提供估计值。
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such as local density approximation, generalized gradient approximation, Hubbard interaction modified functional, modified Becke$-$Johnson approximation and Heyd$-$Scuseria$-$Ernzerhof hybrid functional have been used to model the exact electron exchange-correlation. We estimate the energy of the ground state for different magnetic configurations of $SmFeO_3$. The crystal structure of $SmFeO_3$ is characterized in terms of the lattice parameters, atomic positions, relevant ionic radii, bond lengths and bond angles. The stability of the $SmFeO_3$ orthorhombic structure is simulated in terms of its elastic properties. For the electronic structure simulations, we provide estimates based on density functionals with varying degrees of computational complexities in the Jacob's ladder.
