Lattice dynamics of palladium in the presence of electronic correlations

被引：3

作者：

Appelt, W. H. ^{[1
,2
]}

Oestlin, A. ^{[3
]}

Di Marco, I ^{[4
,5
,6
]}

Leonov, I ^{[7
,8
]}

Sekania, M. ^{[3
,9
]}

Vollhardt, D. ^{[3
]}

Chioncel, L. ^{[2
,3
]}

机构：

[1] Univ Augsburg, Inst Phys, Theoret Phys 2, D-86135 Augsburg, Germany

[2] Univ Augsburg, Augsburg Ctr Innovat Technol, D-86135 Augsburg, Germany

[3] Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, Theoret Phys 3, D-86135 Augsburg, Germany

[4] Asia Pacific Ctr Theoret Phys, Pohang 790784, Gyeonbuk, South Korea

[5] POSTECH, Dept Phys, Pohang 790784, Gyeonbuk, South Korea

[6] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden

[7] Inst Met Phys, Sofia Kovalevskaya St 18,GSP 170, Ekaterinburg 620219, Russia

[8] Ural Fed Univ, Ekaterinburg 620002, Russia

[9] Andronikashvili Inst Phys, Tamarashvili 6, GE-0177 Tbilisi, Georgia

来源：

PHYSICAL REVIEW B | 2020年 / 101卷 / 07期

关键词：

MEAN-FIELD THEORY; PHYSICAL-PROPERTIES; PHASE-TRANSITIONS; BAND-STRUCTURE; METALS; SYSTEMS; MODEL;

D O I：

10.1103/PhysRevB.101.075120

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We compute the phonon dispersion, density of states, and the Gruneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory. We find good agreement with experimental results for ground-state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures T less than or similar to 20 K the phonon frequency in the vicinity of the Kohn anomaly, omega(T1)(q(K)), strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently, correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.

引用

页数：8

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