First-principle calculations of the structural, elastic and bonding properties of Cs2NaLnCl6 (Ln=La-Lu) cubic elpasolites

C. G. Ma; D. X. Liu; B. Feng; Y. Tian; L. Li; M. G. Brik

doi:10.1016/j.jlumin.2015.01.012

First-principle calculations of the structural, elastic and bonding properties of Cs₂NaLnCl₆ (Ln=La-Lu) cubic elpasolites

C. G. Ma
, D. X. Liu
, B. Feng
, Y. Tian
, L. Li
, M. G. Brik^*

^*Corresponding author for this work

Chongqing University of Posts and Telecommunications
University of Tartu
Jan Dlugosz University in Czestochowa

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs₂NaLnCl₆ (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln-Cl chemical bonds is increased toward the end of the lanthanide series.

Original language	English
Pages (from-to)	415-418
Number of pages	4
Journal	Journal of Luminescence
Volume	169
DOIs	https://doi.org/10.1016/j.jlumin.2015.01.012
Publication status	Published - 1 Jan 2016
Externally published	Yes

Keywords

First-principle calculations
Lanthanides
Structural and elastic properties

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10.1016/j.jlumin.2015.01.012

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title = "First-principle calculations of the structural, elastic and bonding properties of Cs2NaLnCl6 (Ln=La-Lu) cubic elpasolites",

abstract = "For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs2NaLnCl6 (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln-Cl chemical bonds is increased toward the end of the lanthanide series.",

keywords = "First-principle calculations, Lanthanides, Structural and elastic properties",

author = "Ma, \{C. G.\} and Liu, \{D. X.\} and B. Feng and Y. Tian and L. Li and Brik, \{M. G.\}",

note = "Publisher Copyright: {\textcopyright} 2015 Elsevier B.V.",

year = "2016",

month = jan,

day = "1",

doi = "10.1016/j.jlumin.2015.01.012",

language = "English",

volume = "169",

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journal = "Journal of Luminescence",

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TY - JOUR

T1 - First-principle calculations of the structural, elastic and bonding properties of Cs2NaLnCl6 (Ln=La-Lu) cubic elpasolites

AU - Ma, C. G.

AU - Liu, D. X.

AU - Feng, B.

AU - Tian, Y.

AU - Li, L.

AU - Brik, M. G.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs2NaLnCl6 (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln-Cl chemical bonds is increased toward the end of the lanthanide series.

AB - For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs2NaLnCl6 (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln-Cl chemical bonds is increased toward the end of the lanthanide series.

KW - First-principle calculations

KW - Lanthanides

KW - Structural and elastic properties

UR - https://www.scopus.com/pages/publications/84949112003

U2 - 10.1016/j.jlumin.2015.01.012

DO - 10.1016/j.jlumin.2015.01.012

M3 - Article

AN - SCOPUS:84949112003

SN - 0022-2313

VL - 169

SP - 415

EP - 418

JO - Journal of Luminescence

JF - Journal of Luminescence

ER -

First-principle calculations of the structural, elastic and bonding properties of Cs₂NaLnCl₆ (Ln=La-Lu) cubic elpasolites

Abstract

Keywords

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