Phonons and Anomalous Lattice Behavior in KMnAg3(CN)6 and KNiAu3(CN)6: Inelastic Neutron Scattering and First-Principles Calculations

被引：3

作者：

Singh, Baltej ^{[1
,2
]}

Gupta, Mayanak K. ^{[1
]}

Mittal, Ranjan ^{[1
,2
]}

Zbiri, Mohamed ^{[3
]}

Ravindran, Thoguluva R. ^{[4
]}

Schober, Helmut ^{[3
]}

Chaplot, Samrath L. ^{[1
,2
]}

机构：

[1] Bhabha Atom Res Ctr, Solid Stale Phys Div, Mumbai 400085, Maharashtra, India

[2] Homi Bhabha Natl Inst, Mumbai 400094, Maharashtra, India

[3] Inst Laue Langevin, F-38042 Grenoble 9, France

[4] Indira Gandhi Ctr Atom Res, Mat Sci Grp, Kalpakkam 603102, Tamil Nadu, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2020年 / 124卷 / 13期

关键词：

NEGATIVE THERMAL-EXPANSION; TOTAL-ENERGY CALCULATIONS; LINEAR COMPRESSIBILITY; DESIGN; ZRW2O8;

D O I：

10.1021/acs.jpcc.9b11500

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cyanide-based framework compounds are known to show large negative thermal expansion behavior. Here, we report the phonon and anomalous lattice behavior of two metal-cyanide framework compounds, i.e., KMnAg3(CN)(6) and KNiAu3(CN)(6). We have studied the role of van der Waals dispersion and magnetic interactions in structural stability of these compounds. The behavior of these compounds under isotropic compression shows the presence of negative linear compressibility. The calculated phonon spectra, validated by inelastic neutron scattering measurements and elastic constants, are used to study the negative thermal expansion behavior, which is found to arise from low-energy phonon modes involving the folding of A-NC-B-CN-A linkage about B atoms (A = Mn, Ni and B = Ag, Au).

引用

页码：7216 / 7228

页数：13

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