Vibrational and Thermal Properties of Ag3[Co(CN)6] from First-Principles Calculations and Infrared Spectroscopy

P. Hermet; J. Catafesta; J.-L. Bantignies; C. Levelut; D. Maurin; A. B. Cairns; A. L. Goodwin; J. Haines

doi:10.1021/jp402081r

Vibrational and Thermal Properties of Ag3[Co(CN)6] from First-Principles Calculations and Infrared Spectroscopy

The Journal of Physical Chemistry C ◽

10.1021/jp402081r ◽

2013 ◽

Vol 117 (24) ◽

pp. 12848-12857 ◽

Cited By ~ 17

Author(s):

P. Hermet ◽

J. Catafesta ◽

J.-L. Bantignies ◽

C. Levelut ◽

D. Maurin ◽

...

Keyword(s):

Thermal Properties ◽

Infrared Spectroscopy ◽

First Principles ◽

First Principles Calculations

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First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113304 ◽

2021 ◽

pp. 113304

Author(s):

M. Tang ◽

Z.C. Rong ◽

F.X. Li ◽

J.H. Yi ◽

J. Eckert ◽

...

Keyword(s):

Thermal Properties ◽

First Principles ◽

Pressure Effect ◽

Mechanical And Thermal Properties ◽

First Principles Calculations

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Orbital change manipulation metal–insulator transition temperature in W-doped VO2

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04889j ◽

2015 ◽

Vol 17 (17) ◽

pp. 11638-11646 ◽

Cited By ~ 23

Author(s):

Xinfeng He ◽

Yijie Zeng ◽

Xiaofeng Xu ◽

Congcong Gu ◽

Fei Chen ◽

...

Keyword(s):

Phase Transition ◽

Infrared Spectroscopy ◽

Transition Temperature ◽

Phase Transition Temperature ◽

First Principles ◽

Insulator Transition ◽

First Principles Calculations ◽

Orbital Structure ◽

Metal Insulator Transition ◽

Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

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Predictions on structural, electronic, magnetic and thermal properties of new Heusler alloys Cr$$_{{{2}}}$$NbSi$$_{{1-x}}$$Ge$$_{{x }}$$ from first-principles calculations

Pramana ◽

10.1007/s12043-020-02021-9 ◽

2020 ◽

Vol 94 (1) ◽

Author(s):

I Asfour

Keyword(s):

Thermal Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculations

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First-principles calculations of structural, electronic, elastic and thermal properties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)

Transactions of Nonferrous Metals Society of China ◽

10.1016/s1003-6326(15)63680-9 ◽

2015 ◽

Vol 25 (3) ◽

pp. 915-925 ◽

Cited By ~ 13

Author(s):

B. GHEBOULI ◽

M.A. GHEBOULI ◽

M. FATMI ◽

L. LOUAIL ◽

T. CHIHI ◽

...

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

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Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2020.09.062 ◽

2021 ◽

Vol 583 ◽

pp. 692-703 ◽

Cited By ~ 1

Author(s):

Yann Foucaud ◽

Juliette Lainé ◽

Lev O. Filippov ◽

Odile Barrès ◽

Won June Kim ◽

...

Keyword(s):

Fatty Acids ◽

Infrared Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

Adsorption Mechanisms

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Elastic, electronic and thermal properties of topological insulator SmB6: first-principles calculations

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2017.1290847 ◽

2017 ◽

Vol 97 (14) ◽

pp. 1144-1156 ◽

Cited By ~ 2

Author(s):

Li Li ◽

Cui-E Hu ◽

Mei Tang ◽

Yan Cheng ◽

Guang-Fu Ji

Keyword(s):

Thermal Properties ◽

Topological Insulator ◽

First Principles ◽

First Principles Calculations

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First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

Physica B Condensed Matter ◽

10.1016/j.physb.2011.02.040 ◽

2011 ◽

Vol 406 (9) ◽

pp. 1837-1843 ◽

Cited By ~ 37

Author(s):

M.A. Ghebouli ◽

B. Ghebouli ◽

M. Fatmi

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

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Structural, electronic, elastic, and thermal properties of CaNiH 3 perovskite obtained from first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/27/3/037104 ◽

2018 ◽

Vol 27 (3) ◽

pp. 037104 ◽

Cited By ~ 10

Author(s):

S Benlamari ◽

H Bendjeddou ◽

R Boulechfar ◽

S Amara Korba ◽

H Meradji ◽

...

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

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First-principles calculations of zone center phonons and related thermal properties of MgSiN2

Journal of Physics Conference Series ◽

10.1088/1742-6596/901/1/012031 ◽

2017 ◽

Vol 901 ◽

pp. 012031

Author(s):

Chaiyawat Kaewmeechai ◽

Yongyut Laosiritaworn ◽

Atchara Punya Jaroenjittichai

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

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Anisotropy of mechanical and thermal properties of perovskite LaYbO3: first-principles calculations

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2018.1511924 ◽

2018 ◽

Vol 98 (32) ◽

pp. 2917-2929 ◽

Cited By ~ 2

Author(s):

Jun Yang ◽

Muhammad Shahid ◽

Chunlei Wan

Keyword(s):

Thermal Properties ◽

First Principles ◽

Mechanical And Thermal Properties ◽

First Principles Calculations

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