First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure

Intermetallics ◽

10.1016/j.intermet.2015.06.024 ◽

2015 ◽

Vol 66 ◽

pp. 103-110 ◽

Author(s):

Na Liu ◽

Xueye Wang ◽

Yali Wan

Keyword(s):

High Pressure ◽

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations ◽

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First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure

Communications in Theoretical Physics ◽

10.1088/0253-6102/46/3/034 ◽

2006 ◽

Vol 46 (3) ◽

pp. 573-576 ◽

Author(s):

Liu Zhong-Li ◽

Cheng Yan ◽

Tan Ni-Na ◽

Gou Qing-Quan

Keyword(s):

High Pressure ◽

High Temperature ◽

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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First-principle calculations of elastic, electronic and thermodynamic properties of TiC under high pressure

Acta Physica Sinica ◽

10.7498/aps.61.186501 ◽

2012 ◽

Vol 61 (18) ◽

pp. 186501

Author(s):

Wang Bin ◽

Liu Ying ◽

Ye Jin-Wen

Keyword(s):

High Pressure ◽

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2147-2 ◽

2017 ◽

Vol 136 (9) ◽

Author(s):

Jin-Qiao Lei ◽

Ke Liu ◽

Sha Huang ◽

Xiao-Lin Zhou

Keyword(s):

High Pressure ◽

Comparative Study ◽

First Principle ◽

First Principle Calculations ◽

The Comparative Study

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Structural, stability, electronic, optical and thermodynamic properties of hydrogenated germanene using first-principle calculations

Materials Science and Engineering B ◽

10.1016/j.mseb.2020.114584 ◽

2020 ◽

Vol 259 ◽

pp. 114584

Author(s):

R. Santosh ◽

Anita Sinha ◽

V. Kumar

Keyword(s):

Thermodynamic Properties ◽

Structural Stability ◽

First Principle ◽

First Principle Calculations

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First principle calculations of the ground state properties and structural phase transformation for ternary chalcogenide semiconductor under high pressure

Computational Materials Science ◽

10.1016/j.commatsci.2006.11.013 ◽

2007 ◽

Vol 40 (2) ◽

pp. 193-200 ◽

Author(s):

R. Thangavel ◽

G. Prathiba ◽

B. Anto Naanci ◽

M. Rajagopalan ◽

J. Kumar

Keyword(s):

High Pressure ◽

Phase Transformation ◽

Ground State ◽

Structural Phase ◽

First Principle ◽

Chalcogenide Semiconductor ◽

Structural Phase Transformation ◽

First Principle Calculations ◽

Ternary Chalcogenide ◽

Ternary Chalcogenide Semiconductor

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Comparative study on mechanical properties of three different SiC polytypes (3C, 4H and 6H) under high pressure: First-principle calculations

Vacuum ◽

10.1016/j.vacuum.2018.04.040 ◽

2018 ◽

Vol 154 ◽

pp. 37-43 ◽

Author(s):

I. Peivaste ◽

Gh Alahyarizadeh ◽

A. Minuchehr ◽

M. Aghaie

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Comparative Study ◽

First Principle ◽

First Principle Calculations

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First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene

Journal of Molecular Modeling ◽

10.1007/s00894-019-4249-3 ◽

2019 ◽

Vol 25 (12) ◽

Author(s):

Wei-Hong Liu ◽

Wei Zeng ◽

Han Qin ◽

Cheng-Lu Jiang ◽

Fu-Sheng Liu ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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First Principle Calculations of the Basic Thermodynamic Properties of Titanium and Vanadium Nitrides

physica status solidi (b) ◽

10.1002/pssb.2221980208 ◽

1996 ◽

Vol 198 (2) ◽

pp. 629-638 ◽

Author(s):

A. G. Milevskii ◽

A. A. Lisenko ◽

M. M. Morozov ◽

E. A. Zhurakovskii

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

Vanadium Nitrides ◽

First Principle Calculations

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First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

Communications in Theoretical Physics ◽

10.1088/0253-6102/51/6/31 ◽

2009 ◽

Vol 51 (6) ◽

pp. 1129-1134 ◽

Author(s):

Fu Zhi-Jian ◽

Ji Guang-Fu ◽

Chen Xiang-Rong ◽

Gou Qing-Quan

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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The phase transitions and electronic structures of crystalline BeF2 under high-pressure: First-principle calculations

Solid State Communications ◽

10.1016/j.ssc.2013.06.007 ◽

2013 ◽

Vol 169 ◽

pp. 14-19 ◽

Author(s):

Fei Yu ◽

Ming Xu ◽

Ming Jiang ◽

Jiu-Xun Sun

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Electronic Structures ◽

First Principle ◽

First Principle Calculations

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