Electronic origin of the volume collapse in cerium

N. Devaux; M. Casula; F. Decremps; S. Sorella

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Electronic origin of the volume collapse in cerium

机译：铈体积塌陷的电子起源

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The cerium α-γ phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation effects in a nonperturbative way. Our variational ansatz accurately reproduces the structural properties of the two phases, and proves that even at temperature T = 0 K the system undergoes a first-order transition, with ab initio parameters which are seamlessly connected to the ones measured by experiment at finite T. We show that the transition is related to a complex rearrangement of the electronic structure, with a key role played by the p-f hybridization. The underlying mechanism unveiled by this work can hold in many Ce-bearing compounds, and more generally in other f -electron systems.

机译：铈α-γ相变的特征在于多体Jastrow相关波函数，该函数使第一原理标量相对论哈密顿量的变化能最小，并且以非扰动的方式包括相关效应。我们的变体ansatz准确地再现了两相的结构特性，并证明即使在温度T = 0 K时，系统也会经历一阶跃迁，其从头算起的参数无缝连接到在有限T下通过实验测得的参数。我们表明，过渡与电子结构的复杂重排有关，并且由pf杂化发挥关键作用。这项工作揭示的潜在机理可以存在于许多含Ce的化合物中，更普遍地适用于其他f电子系统。

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来源
《Physical review》 |2015年第8期|081101.1-081101.5|共5页
作者
N. Devaux; M. Casula; F. Decremps; S. Sorella;
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作者单位

Institut de Mineralogie, de Physique des Materiaux et de Cosmochimie, Universite Pierre et Marie Curie, case 115, 4 place Jussieu, 75252, Paris cedex 05, France;

CNRS and Institut de Mineralogie, de Physique des Materiaux et de Cosmochimie, Universite Pierre et Marie Curie, case 115, 4 place Jussieu, 75252, Paris cedex 05, France;

Institut de Mineralogie, de Physique des Materiaux et de Cosmochimie, Universite Pierre et Marie Curie, case 115, 4 place Jussieu, 75252, Paris cedex 05, France;

International School for Advanced Studies (SISSA) Via Beirut 2,4 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste, Italy;

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正文语种 eng
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methods of electronic structure calculations; quantum monte carlo methods; methods of electronic structure calculations; strongly correlated electron systems; heavy fermions;

机译：电子结构计算方法;量子蒙特卡洛方法;电子结构计算方法;强相关电子系统;重费米子;

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7. Electronic origin of the volume collapse in cerium [O] . Devaux, N., Casula, M., Decremps, F., 2015

机译：铈体积塌陷的电子起源
8. Electronic Properties of Cerium and the Kondo Volume-Collapse Model [R] . Ramesh, T. G., Shubha, V. 1986

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Electronic origin of the volume collapse in cerium

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