Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2

V. V. Atuchin; Fei Liang; S. Grazhdannikov; L. I. Isaenko; P. G. Krinitsin; M. S. Molokeev; I. P. Prosvirin; Xingxing Jiang; Zheshuai Lin

doi:10.1039/c8ra01079j

Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2

RSC Advances ◽

10.1039/c8ra01079j ◽

2018 ◽

Vol 8 (18) ◽

pp. 9946-9955 ◽

Cited By ~ 17

Author(s):

V. V. Atuchin ◽

Fei Liang ◽

S. Grazhdannikov ◽

L. I. Isaenko ◽

P. G. Krinitsin ◽

...

Keyword(s):

Thermal Expansion ◽

Electronic Structure ◽

Diffraction Analysis ◽

First Principles ◽

Cell Parameter ◽

Negative Thermal Expansion ◽

First Principles Calculations ◽

X Ray Diffraction ◽

Structure Variation ◽

X Ray

The LiGaTe2 crystals were grown by the Bridgman–Stockbarger technique and the cell parameter dependence on temperature in the range of 303–563 K was evaluated by the X-ray diffraction analysis and first principles calculations.

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Structural analysis of Gd6FeBi2 from single-crystal X-ray diffraction methods and electronic structure calculations

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229619004868 ◽

2019 ◽

Vol 75 (5) ◽

pp. 562-567 ◽

Cited By ~ 4

Author(s):

Jiliang Zhang ◽

Yong-Mook Kang ◽

Guangcun Shan ◽

Svilen Bobev

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

First Principles ◽

Earth Metal ◽

Magnetic Ordering ◽

Additional Contribution ◽

First Principles Calculations ◽

X Ray Diffraction ◽

Magnetic Exchange ◽

X Ray

The crystal structure of the gadolinium iron bismuthide Gd6FeBi2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr6CoAl2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe2P (Pearson code hP9, Wyckoff sequence g f d a). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound (ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5d electrons. The electronic structure analysis suggests strong Gd 5d–Fe 3d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.

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Crystal and Electronic Structure Analyses of Inorganic Materials by Single-crystal X-ray Diffraction and First Principles Calculations.

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.45.110 ◽

2003 ◽

Vol 45 (2) ◽

pp. 110-118 ◽

Cited By ~ 1

Author(s):

Yasuhiko TAKAHASHI

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

First Principles ◽

Inorganic Materials ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Crystal And Electronic Structure

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Detection of Negative Thermal Expansion in a Single Crystal of Sr0.75Ba0.25Nb6O2 Relaxor Ferroelectric by X-Ray Diffraction Analysis

Journal of Surface Investigation X-ray Synchrotron and Neutron Techniques ◽

10.1134/s1027451020030234 ◽

2020 ◽

Vol 14 (3) ◽

pp. 574-577

Author(s):

A. P. Dudka

Keyword(s):

Thermal Expansion ◽

Single Crystal ◽

Diffraction Analysis ◽

Negative Thermal Expansion ◽

Relaxor Ferroelectric ◽

X Ray Diffraction ◽

X Ray

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Uniaxial negative thermal expansion induced by moiety twisting in an organic crystal

CrystEngComm ◽

10.1039/c8ce01169a ◽

2018 ◽

Vol 20 (35) ◽

pp. 5123-5126 ◽

Cited By ~ 5

Author(s):

Dinabandhu Das ◽

Leonard J. Barbour

Keyword(s):

Thermal Expansion ◽

Single Crystal ◽

Diffraction Analysis ◽

Variable Temperature ◽

Negative Thermal Expansion ◽

X Ray Diffraction ◽

X Ray ◽

Anomalous Thermal Expansion ◽

Increasing Temperature ◽

Packing Analysis

Anomalous thermal expansion of a new diyn-diol molecule was studied by means of variable-temperature single-crystal X-ray diffraction. Analysis of the unit cell axes as a function of temperature shows that the material experiences uniaxial negative thermal expansion. Packing analysis of the crystal structures reveals twisting of the cyclopentyl moiety relative to the diyne spine with increasing temperature.

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Thermal expansion of energetic material TEX obtained from x-ray diffraction and first principles calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.06.054 ◽

2019 ◽

Vol 1195 ◽

pp. 859-862

Author(s):

Rajitha Rajan ◽

T.R. Ravindran ◽

R. Raja Madhavan ◽

R. Asuvathraman ◽

Sharat Chandra ◽

...

Keyword(s):

Thermal Expansion ◽

First Principles ◽

Energetic Material ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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Large anisotropic negative thermal expansion in Cu-TDPAT metal-organic framework: A combined in situ X-ray diffraction and DRIFTS study

Nano Research ◽

10.1007/s12274-020-2792-y ◽

2020 ◽

Vol 14 (2) ◽

pp. 404-410 ◽

Cited By ~ 2

Author(s):

Mehrdad Asgari ◽

Ilia Kochetygov ◽

Hassan Abedini ◽

Wendy L. Queen

Keyword(s):

Thermal Expansion ◽

Metal Organic Framework ◽

Negative Thermal Expansion ◽

X Ray Diffraction ◽

X Ray ◽

Metal Organic ◽

Organic Framework

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The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

Journal of Structural Chemistry ◽

10.1134/s0022476615030154 ◽

2015 ◽

Vol 56 (3) ◽

pp. 492-496 ◽

Cited By ~ 3

Author(s):

A. A. Lavrentyev ◽

B. V. Gabrelian ◽

P. N. Shkumat ◽

I. Ya. Nikiforov ◽

O. V. Parasyuk ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Spectroscopy Studies

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First principles calculations, neutron, and x-ray diffraction investigation of Y3Ni13B2, Y3Co13B2, and Y3Ni10Co3B2

Journal of Applied Physics ◽

10.1063/1.4862163 ◽

2014 ◽

Vol 115 (2) ◽

pp. 023907

Author(s):

N. Plugaru ◽

M. Valeanu ◽

R. Plugaru ◽

J. Campo

Keyword(s):

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray

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Electronic structure of β-Ta films from X-ray photoelectron spectroscopy and first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2018.11.096 ◽

2019 ◽

Vol 470 ◽

pp. 607-612 ◽

Cited By ~ 4

Author(s):

Martin Magnuson ◽

Grzegorz Greczynski ◽

Fredrik Eriksson ◽

Lars Hultman ◽

Hans Högberg

Keyword(s):

Electronic Structure ◽

First Principles ◽

Photoelectron Spectroscopy ◽

First Principles Calculations ◽

X Ray

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