Changes of structure and dipole moment of water with temperature and pressure: A first principles study

2011 ◽  
Vol 135 (2) ◽  
pp. 024505 ◽  
Author(s):  
Dongdong Kang ◽  
Jiayu Dai ◽  
Jianmin Yuan
Keyword(s):  
Dipole Moment ◽  
First Principles ◽  
First Principles Study ◽  
Temperature And Pressure

Electronic properties of Janus MXY/graphene (M = Mo, W; X ≠ Y = S, Se) van der Waals structures: a first-principles study

2020 ◽  
Vol 22 (44) ◽  
pp. 25675-25684
Author(s):  
Shiqiang Yu ◽  
Wei Wei ◽  
Fengping Li ◽  
Baibiao Huang ◽  
Ying Dai
Keyword(s):  
Dipole Moment ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
First Principles Study ◽  
Intrinsic Dipole Moment

The intrinsic dipole moment is a crucial factor for the interlayer band alignment and the contact nature.

First Principles Study of Thermodynamic Properties of CdxZn1−xO (0 ≤ x ≤ 1) Ternary Alloys

2019 ◽  
Vol 74 (12) ◽  
pp. 1115-1122
Author(s):  
Najm ul Aarifeen ◽  
Afaq Ahmad ◽  
H. Bushra Munir ◽  
Abu Bakar
Keyword(s):  
Thermodynamic Parameters ◽  
First Principles ◽  
Pressure Variation ◽  
Ternary Alloys ◽  
Temperature Sensitive ◽  
First Principles Study ◽  
Zinc Blende ◽  
Wide Range ◽  
Temperature And Pressure ◽  
Response To Temperature

AbstractA systematic first principles study has been carried on zinc oxide and their Cd-substituted ternary alloys in the zinc blende phase for the measurement of various thermodynamic parameters over a wide range of temperature (0–1200 K) and pressure (0–10 GPa). A significant change in various thermodynamic parameters of Cd-substituted ZnO has been noted. Cd-rich CdxZn1−xO has the least thermal conductivity, bulk modulus and Debye temperature, whereas maximum molar heat capacities, Grüneisen parameter and entropy. The anharmonicity of the semiconducting system changes in response to temperature and pressure variation, which in turn control thermal expansion. Internal energy, free energy and entropy are more temperature sensitive as compared to pressure.

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.

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