scholarly journals Correction: High throughput first-principles calculations of bixbyite oxides for TCO applications

2015 ◽  
Vol 17 (4) ◽  
pp. 2884-2884
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Phys Chem Chem Phys

Correction for ‘High throughput first-principles calculations of bixbyite oxides for TCO applications’ by Nasrin Sarmadian et al., Phys. Chem. Chem. Phys., 2014, 16, 17724–17733.

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

scholarly journals Correction: Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

2018 ◽  
Vol 20 (39) ◽  
pp. 25548-25550
Author(s):  
Atahar Parveen ◽  
E. Narsimha Rao ◽  
B. Adivaiah ◽  
P. Anees ◽  
G. Vaitheeswaran
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study ◽  
Phys Chem Chem Phys

Correction for ‘Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study’ by Atahar Parveen et al., Phys. Chem. Chem. Phys., 2018, 20, 5084–5102.

scholarly journals Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

2019 ◽  
Vol 7 (4) ◽  
pp. 145-151 ◽  
Author(s):  
Yuchen Liu ◽  
Valentino R. Cooper ◽  
Banghui Wang ◽  
Huimin Xiang ◽  
Qian Li ◽  
...  
Keyword(s):  
Thermal Barrier Coatings ◽  
High Throughput ◽  
First Principles ◽  
Thermal Barrier ◽  
First Principles Calculations ◽  
Barrier Coatings

Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201–10206

2016 ◽  
Vol 18 (37) ◽  
pp. 26306-26309 ◽  
Author(s):  
Fernande Grandjean ◽  
Gary J. Long
Keyword(s):  
Isomer Shift ◽  
First Principles ◽  
Chem Phys ◽  
57Fe Mössbauer ◽  
Proportionality Constant ◽  
Mössbauer Isomer Shift ◽  
Phys Chem Chem Phys

The proportionality constant between the iron-57 Mössbauer isomer shift and the electron probablility density at the nucleus is reevaluated from the correct experimental isomer shifts.

High throughput first-principles calculations of bixbyite oxides for TCO applications

2014 ◽  
Vol 16 (33) ◽  
pp. 17724-17733 ◽  
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
First Principles ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
First Principles Calculations ◽  
Functional Theory ◽  
High Throughput Computing ◽  
Transparent Conducting ◽  
Computing Scheme

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

scholarly journals Correction: First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

2017 ◽  
Vol 19 (8) ◽  
pp. 6292-6292 ◽  
Author(s):  
Marnik Bercx ◽  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
Maximum Efficiency ◽  
Phys Chem Chem Phys

Correction for ‘First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon’ by Marnik Bercx et al., Phys. Chem. Chem. Phys., 2016, 18, 20542–20549.

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