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 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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First-principle calculations on the structural stability and electronic properties of superhard BxCycompounds

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/25/42/425502 ◽

2013 ◽

Vol 25 (42) ◽

pp. 425502 ◽

Author(s):

M M Li ◽

Xiaofeng Fan ◽

W T Zheng

Keyword(s):

Electronic Properties ◽

Structural Stability ◽

First Principle ◽

First Principle Calculations

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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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Structural and Thermodynamic Properties of Wurtzitic Boron Nitride from First-Principle Calculations

Communications in Theoretical Physics ◽

10.1088/0253-6102/48/5/034 ◽

2007 ◽

Vol 48 (5) ◽

pp. 925-929 ◽

Author(s):

Yu Bai-Ru ◽

Zeng Zhao-Yi ◽

Guo Hua-Zhong ◽

Chen Xiang-Rong

Keyword(s):

Boron Nitride ◽

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations ◽

Wurtzitic Boron Nitride

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Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b11383 ◽

2017 ◽

Vol 121 (12) ◽

pp. 2399-2409 ◽

Author(s):

Mirele B. Pinto ◽

Antonio Lenito Soares ◽

Andy Mella Orellana ◽

Hélio A. Duarte ◽

Heitor A. De Abreu

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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The role of alloying elements on the structural, mechanical and thermodynamic properties of Al3X binary alloy system (X = Mg, Sc and Zr): first principle calculations

Materials Research Express ◽

10.1088/2053-1591/aa9485 ◽

2017 ◽

Vol 4 (11) ◽

pp. 116502 ◽

Author(s):

F Bakare ◽

M I Babalola ◽

B E Iyorzor

Keyword(s):

Thermodynamic Properties ◽

Binary Alloy ◽

Alloy System ◽

Alloying Elements ◽

First Principle ◽

First Principle Calculations ◽

Binary Alloy System

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Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.01.001 ◽

2016 ◽

Vol 93 ◽

pp. 171-185 ◽

Author(s):

O.Miloud Abid ◽

S. Menouer ◽

A. Yakoubi ◽

H. Khachai ◽

S. Bin Omran ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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First-principle calculations to investigate the elastic and thermodynamic properties ofRBRh3(R = Sc, Y and La) perovskite compounds

Molecular Physics ◽

10.1080/00268976.2011.635607 ◽

2012 ◽

Vol 110 (2) ◽

pp. 121-128 ◽

Author(s):

F. Litimein ◽

R. Khenata ◽

A. Bouhemadou ◽

Y. Al-Douri ◽

S. Bin Omran

Keyword(s):

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations

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