Chemical Bonding, Electronic Properties, Mechanical Strength, and Thermal Conductivity of Cement Compounds by First-Principles Study

2021 ◽  
Author(s):  
Saravana Karthikeyan SKS ◽  
Shameen Banu IB
Keyword(s):  
Thermal Conductivity ◽  
Mechanical Strength ◽  
Electronic Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
First Principles Study ◽  
Cement Compounds

FIRST-PRINCIPLES STUDY OF NANODIAMOND DOPED WITH B AND N

2010 ◽  
Vol 24 (31) ◽  
pp. 6099-6106 ◽  
Author(s):  
JIANGUANG WANG ◽  
LI MA ◽  
JIJUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Density Functional ◽  
Middle Region ◽  
Functional Theory ◽  
First Principles Study

Nanodiamonds of different sizes doped with B and N impurities are studied by density functional theory. We find that the most stable sites for the B and N dopants are different. The substitutional B tends to stay in the middle region of a nanodiamond, while the energetically preferable site for N is on the surface of the nanodiamond. The chemical bonding and electronic properties of the B- and N-doped nanodiamonds are also discussed.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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