Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

Tobias Schickling; Joerg Buenemann; Florian Gebhard; Lilia Boeri

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Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

机译：基于Gutzwiller密度泛函理论的铁的准粒子能带和结构相变

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We use the Gutzwiller density-functional theory to calculate ground-state properties and band structures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction U = 9 eV and Hund's-rule coupling J = 0.54 eV, we reproduce the lattice parameter, magnetic moment, and bulk modulus of bcc iron. For these parameters, bcc is the ground-state lattice structure at ambient pressure up to a pressure of p_c =41 GPa where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment (p_c~(exp) = 10,..., 15 GPa). The calculated band structure for bcc iron is in good agreement with ARPES measurements. The agreement improves when we perturbatively include the spin-orbit coupling.

机译：我们使用Gutzwiller密度泛函理论来计算铁在其体心立方（bcc）和六方密堆积（hcp）相中的基态性质和能带结构。对于哈伯德相互作用U = 9 eV和洪德规则耦合J = 0.54 eV，我们再现了bcc铁的晶格参数，磁矩和体积模量。对于这些参数，bcc是在环境压力至p_c = 41 GPa的压力下的基态晶格结构，其中与实验（p_c〜（exp）= 10）的定性一致，预测到非磁性hcp结构的转变。 ..，15 GPa）。计算出的密件抄送铁的能带结构与ARPES测量值非常一致。当我们扰动地包括自旋轨道耦合时，协议会改善。

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《Physical review》 |2016年第20期|205151.1-205151.13|共13页
作者
Tobias Schickling; Joerg Buenemann; Florian Gebhard; Lilia Boeri;
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Fachbereich Physik, Philipps-Universitaet Marburg, D-35032 Marburg, Germany;

Fachbereich Physik, Philipps-Universitaet Marburg, D-35032 Marburg, Germany;

Fachbereich Physik, Philipps-Universitaet Marburg, D-35032 Marburg, Germany;

Institute for Theoretical and Computational Physics, TU Graz, A-8010 Graz, Austria;

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机译：基于Gutzwiller密度泛函理论的铁的准粒子能带和结构相变
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7. Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory [O] . Schickling, Tobias, Bünemann, Jörg, Gebhard, Florian, 2016

机译：基于Gutzwiller密度泛函理论的铁的准粒子能带和结构相变

Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

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