First-principles calculations of the stability and electronic properties of the PbTiO3(110) polar surface

2009 ◽  
Vol 30 (12) ◽  
pp. 1785-1798 ◽  
Author(s):  
Guo-Xu Zhang ◽  
Ying Xie ◽  
Hai-Tao Yu ◽  
Hong-Gang Fu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Polar Surface ◽  
The Stability

scholarly journals Stability, Elastic and Electronic Properties of Ta2N by First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 445
Author(s):  
Longpeng Zhu ◽  
Jiong Wang ◽  
Chenchen Dong ◽  
Yong Du ◽  
Shun-Li Shang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Partial Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Charge Density Difference ◽  
Resistance To Deformation ◽  
The Stability ◽  
The Enthalpy Of Formation

Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3¯ml and Ta2N-II: P3¯1m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

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