scholarly journals First-principles calculation of intrinsic defect formation volumes in silicon

2005 ◽  
Vol 72 (19) ◽  
Author(s):  
Scott A. Centoni ◽  
Babak Sadigh ◽  
George H. Gilmer ◽  
Thomas J. Lenosky ◽  
Tomás Díaz de la Rubia ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Intrinsic Defect

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.

scholarly journals First-principles calculation of rutile and anatase TiO2 intrinsic defect

2012 ◽  
Vol 61 (3) ◽  
pp. 037103
Author(s):  
Peng Li-Ping ◽  
Xia Zheng-Cai ◽  
Yin Jian-Wu
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Intrinsic Defect

scholarly journals First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

2017 ◽  
Vol 3 (1) ◽  
Author(s):  
Anuj Goyal ◽  
Prashun Gorai ◽  
Eric S. Toberer ◽  
Vladan Stevanović
Keyword(s):  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculation ◽  
Intrinsic Defect

scholarly journals Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation

Metals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 121 ◽  
Author(s):  
Liang Chen ◽  
Qian Wang ◽  
Wugui Jiang ◽  
Haoran Gong
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Hydrogen Solubility ◽  
Present Calculation ◽  
Face Centered Cubic ◽  
Fundamental Properties ◽  
Formation Enthalpies ◽  
Potential Applications ◽  
Face Centered

First-principles calculation was used to systematically investigate hydrogen solubility in Pd3Ag phases. It was found that the solubility of hydrogen in Pd3Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enhanced hydrogen solubility with respect to FCC Pd. In addition, the present calculation also revealed that the anti-site defect formation enthalpies of Pd3Ag were close to zero, and the values of vacancy were positive and large, which indicated that Pd3Ag distributed compactly. In the process of hydrogen separation, anti-site defects decreased the hydrogen solubility in the Pd3Ag phases, i.e., the ordered Pd3Ag phases bestowed excellent properties of H selectivity. The results presented not only explore the fundamental properties of Pd3Ag phases and their various potential applications, but also agree with experimental observations reported in the literature.

Intrinsic defect formation and effect of transition metals doping on transport property in ductile thermoelectric material α-Ag2S: First-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transport Property ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Boltzmann Transport Equation ◽  
Intrinsic Defect ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Relaxation Time Approximation ◽  
Constant Relaxation Time

In this paper, the electronic structure and transport property of ductile thermoelectric material α-Ag2S are examined by the first-principles calculations combining with Boltzmann transport equation within the constant relaxation-time approximation....

Oxidation Effect for the Carbon Related Defect Formation in SiC/SiO2 Interface by First Principles Calculation

2017 ◽  
Vol 897 ◽  
pp. 131-134 ◽  
Author(s):  
Kenta Chokawa ◽  
Kenji Shiraishi
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Defect Structure ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Molecular Dynamics Calculations ◽  
Central Carbon ◽  
Related Defect ◽  
Gap States ◽  
Oxidation Effect

We used first principles molecular dynamics calculations to study the formation of defects at the 4H-SiC(0001)/SiO2 interface by thermal oxidation. O2 molecules introduced at the interface easily form the C-C-C defect structure along with the Si-O-Si structure. The central carbon atom in the C-C-C defect is three-fold coordinated and it induces mid-gap states, which correspond to the energy level of the (C2)Si defect structure, known as the dumb-bell structure.

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