Systematic investigations of the electron, phonon, elastic and thermal properties of monolayer so-MoS2 by first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2020.148248 ◽

2021 ◽

Vol 539 ◽

pp. 148248

Author(s):

Zhao Wang ◽

Cai Cheng ◽

Heng-Xi Zhou ◽

Ke Liu ◽

Xiao-Lin Zhou

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Thermal expansion tensors, Grüneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

RSC Advances ◽

10.1039/c4ra16966b ◽

2015 ◽

Vol 5 (24) ◽

pp. 18391-18400 ◽

Cited By ~ 55

Author(s):

Yingchun Ding ◽

Bing Xiao

Keyword(s):

Thermal Expansion ◽

Thermal Properties ◽

First Principles ◽

Harmonic Approximation ◽

First Principles Calculations ◽

Grüneisen Parameters ◽

Phonon Spectra ◽

Gruneisen Parameters

The thermal properties of 2H-MT2 (M = W/Mo, T = S/Se) structures are calculated using the quasi-harmonic approximation based on phonon spectra.

Download Full-text

First-principles calculations of the vibrational and thermal properties of the type-I clathratesBa8Ga16SixGe30−xandSr8Ga16SixGe30−x

Physical Review B ◽

10.1103/physrevb.78.195202 ◽

2008 ◽

Vol 78 (19) ◽

Cited By ~ 20

Author(s):

Emmanuel N. Nenghabi ◽

Charles W. Myles

Keyword(s):

Thermal Properties ◽

First Principles ◽

Type I ◽

First Principles Calculations

Download Full-text