Research output: Contribution to journal › Article › peer-review
Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2. / Atuchin, V. V.; Liang, Fei; Grazhdannikov, S. et al.
In: RSC Advances, Vol. 8, No. 18, 01.01.2018, p. 9946-9955.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2
AU - Atuchin, V. V.
AU - Liang, Fei
AU - Grazhdannikov, S.
AU - Isaenko, L. I.
AU - Krinitsin, P. G.
AU - Molokeev, M. S.
AU - Prosvirin, I. P.
AU - Jiang, Xingxing
AU - Lin, Zheshuai
PY - 2018/1/1
Y1 - 2018/1/1
N2 - The LiGaTe2 crystals up to 5 mm in size were grown by the modified 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. The thermal behavior of LiGaTe2 is evidently anisotropic and a negative thermal expansion is found along crystallographic direction c with coefficient -8.6 × 10-6. However, the normal thermal expansion in two a directions with coefficient 19.1 × 10-6 is dominant providing unit cell volume increase on heating. The atomic mechanism is proposed to describe this pronounced anisotropic expansion effect. The electronic structure of LiGaTe2 is measured by X-ray photoelectron spectroscopy and the band structure is obtained by DFT calculations. The pressure response from 0 to 5 GPa was calculated and a normal crystal compression is found. This work indicates that LiGaTe2 is promising as an IR NLO or window material for many practical applications because the thermal expansion coefficients of this telluride are not big. We believe that these results would be beneficial for the discovery and exploration of new IR optoelectronic polyfunctional metal tellurides.
AB - The LiGaTe2 crystals up to 5 mm in size were grown by the modified 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. The thermal behavior of LiGaTe2 is evidently anisotropic and a negative thermal expansion is found along crystallographic direction c with coefficient -8.6 × 10-6. However, the normal thermal expansion in two a directions with coefficient 19.1 × 10-6 is dominant providing unit cell volume increase on heating. The atomic mechanism is proposed to describe this pronounced anisotropic expansion effect. The electronic structure of LiGaTe2 is measured by X-ray photoelectron spectroscopy and the band structure is obtained by DFT calculations. The pressure response from 0 to 5 GPa was calculated and a normal crystal compression is found. This work indicates that LiGaTe2 is promising as an IR NLO or window material for many practical applications because the thermal expansion coefficients of this telluride are not big. We believe that these results would be beneficial for the discovery and exploration of new IR optoelectronic polyfunctional metal tellurides.
KW - MID-IR
KW - OPTICAL-PROPERTIES
KW - CRYSTAL-GROWTH
KW - VIBRATIONAL PROPERTIES
KW - PHYSICAL-PROPERTIES
KW - NONLINEAR CRYSTAL
KW - SINGLE-CRYSTALS
KW - METAL SULFIDES
KW - FAR-IR
KW - MU-M
UR - http://www.scopus.com/inward/record.url?scp=85044047834&partnerID=8YFLogxK
U2 - 10.1039/c8ra01079j
DO - 10.1039/c8ra01079j
M3 - Article
C2 - 35540803
AN - SCOPUS:85044047834
VL - 8
SP - 9946
EP - 9955
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 18
ER -
ID: 12155466