Tailoring the hydrogenated mechanism of Pt3Al from first-principles investigation

Pan, Y.; Chen, Xiaowen; Zhang, Xiaoyan

doi:10.1016/j.vacuum.2023.112033

Cited by 40 publications

(4 citation statements)

References 79 publications

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“…However, the imaginary phonon frequency implies the dynamical instability. 69–71 To check the dynamical stability, Fig. 2 shows the calculated phonon dispersion and phonon density of state (PhDOS) profiles of the four TiB 4 tetraborides.…”

Section: Resultsmentioning

confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

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“…To estimate the formation energy of compounds [22][23][24]: and LiCdCl 3 are À20.61 and À 13.96 eV/atom, respectively. The cubic structure with a negative E form value indicates that the material is stable [25][26][27]. The concern E form of materials shows a negative value which proves that materials are stable.…”

Section: Structural Analysismentioning

confidence: 99%

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX₃ (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

Ghani,

Sagir,

Tahir

et al. 2024

Int J of Quantum Chemistry

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Halide base perovskite LiCdX3 (X = F, Cl) is tested by CASTEP (Cambridge Serial Total Energy Package) based on density function theory (DFT). The presented discussion is to explore the structural, electronic, and optical properties of LiCdX3 (X = F, Cl). The calculated values of the lattice parameter are found to be 3.8 Å and 5.27 Å of LiCdF3 and LiCdCl3 respectively. The ideal structure of LiCdX3 (X = F, Cl) is cubic and dynamically stable. Electronic properties show that materials are semiconductors. The results from band structure are further evaluated by the total and partial density of states. The partial and total density of states confirms the degree of localization of electrons. In optical properties, the highest absorption coefficient is observed in LiCdCl3. The material is half metallic and has a narrow indirect band gap which may be used in photovoltaic applications.

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“…Generally speaking, the thermodynamic stability of In 2 O 3 with In-vacancy and Ovacancy is related to the chemical potential between atom and near atoms. [41][42][43][44] Therefore, the thermodynamic stability of In 2 O 3 with In-vacancy (V -In ) and O-vacancy (V -O ) is examined by the vacancy formation energy (E f ). [45][46][47][48] In addition, the dynamical stability of In 2 O 3 with these vacancies is estimated by the phonon dispersion.…”

Section: Structural Stabilitymentioning

confidence: 99%

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Pan,

Wen

2023

J Am Ceram Soc.

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To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the influence of vacancy on the structural stability, electronic and optical properties of the rhombohedral In2O3. Two vacancies: In‐vacancy (V‐In) and O‐vacancy (V‐O) are considered here. The calculated results show that the rhombohedral In2O3 with In‐vacancy and O‐vacancy are thermodynamic and dynamical stabilities based on the vacancy formation energy and phonon dispersion. In particular, In‐vacancy has better thermodynamic stability in comparison to the O‐vacancy. Importantly, the rhombohedral In2O3 exhibits ultraviolet properties. However, two vacancies lead to the peak migration from the ultraviolet region to the visible light region. Furthermore, it is found that the calculated band gap of In2O3 with In‐vacancy is 1.07 eV, which is wider than the parent In2O3 (0.841 eV). Naturally, the wide band gap of In‐vacancy is that the removed In atom aggravates the difficulty of the electronic interaction between the conduction band and the valence band near the Fermi level. On the contrary, O‐vacancy shows metallic behavior because O‐vacancy (V‐O) enhances the electronic interaction near the Fermi level.

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Tailoring the hydrogenated mechanism of Pt3Al from first-principles investigation

Cited by 40 publications

References 79 publications

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX₃ (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

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Tailoring the hydrogenated mechanism of Pt3Al from first-principles investigation

Cited by 40 publications

References 79 publications

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX3 (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

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Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX₃ (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide