scholarly journals Phonon transport properties of two-dimensional electride Ca2N—A first-principles study

2018 ◽  
Vol 113 (13) ◽  
pp. 131902 ◽  
Author(s):  
Matthew C. Barry ◽  
Zhequan Yan ◽  
Mina Yoon ◽  
Surya R. Kalidindi ◽  
Satish Kumar
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study

2020 ◽  
Vol 533 ◽  
pp. 147513
Author(s):  
Basant Roondhe ◽  
Vaishali Sharma ◽  
Hardik L. Kagdada ◽  
Dheeraj K. Singh ◽  
Tanusri Saha Dasgupta ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Transport Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Phonon Transport ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Understanding the electronic and phonon transport properties of a thermoelectric material BiCuSeO: a first-principles study

2017 ◽  
Vol 19 (20) ◽  
pp. 12913-12920 ◽  
Author(s):  
D. D. Fan ◽  
H. J. Liu ◽  
L. Cheng ◽  
J. Zhang ◽  
P. H. Jiang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
Pseudopotential Method ◽  
Boltzmann Transport ◽  
Comprehensive Understanding ◽  
First Principles Study ◽  
Boltzmann Transport Theory

Using the first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of a thermoelectric material BiCuSeO.

scholarly journals The use of strain and grain boundaries to tailor phonon transport properties: A first-principles study of 2H-phase CuAlO2. II

2020 ◽  
Vol 127 (11) ◽  
pp. 115108
Author(s):  
Evan Witkoske ◽  
Zhen Tong ◽  
Yining Feng ◽  
Xiulin Ruan ◽  
Mark Lundstrom ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
First Principles Study

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

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study

2021 ◽  
pp. 4674-4680
Author(s):  
Vasilii Vasilchenko ◽  
Sergey Levchenko ◽  
Vasili Perebeinos ◽  
Andriy Zhugayevych
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study ◽  
Small Polarons
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