First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface

We perform the first-principles calculations on the 4H-SiC(0001) surface and clarify the mechanism of the facet formation. We first identify atomic structures of single-, double- and quadribilayer steps and find that the single-bilayer (SB) step has the lowest total energy among these three step structures. Then, we reveal that the nanofacet consisting of SB steps is more energetically stable than the equally spaced SB step and the surface-energy variation caused by the difference of stacking sequences of the bi-atomic layer near the surface is an important factor of the facet formation.

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First Principles Calculations of Advanced Nitrides, Oxides and Alloys

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.403.73 ◽

2008 ◽

Vol 403 ◽

pp. 73-76

Author(s):

Isao Tanaka ◽

Akihide Kuwabara ◽

Koretaka Yuge ◽

Atsuto Seko ◽

Fumiyasu Oba ◽

...

Keyword(s):

First Principles ◽

Solution Calorimetry ◽

Large Set ◽

First Principles Calculations ◽

Atomic Structures ◽

Oxide Melt ◽

Expansion Technique ◽

High Temperature Oxide ◽

Temperature Oxide ◽

The Difference

The phase stability of silicon nitride is examined using a series of first principles phonon calculations. -phase shows slightly higher free energy than  in the temperature range from 0 to 2000K. The difference between  and is only 0.02 eV/Si3N4 or 2 kJ/mol at 300 K. The result is consistent with the experimental report by high-temperature oxide-melt-drop solution-calorimetry. Similar calculations are made for ZrO2, Ga2O3, BN and some perovskites. Using cluster expansion technique combined with a large set of first principles calculations, the cation disordering of II-III spinel oxides and the phase diagram of diamond vs. c-BN are theoretically investigated. Theoretical results on the atomic structures of  and  sialons are also shown.

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01632f ◽

2021 ◽

Author(s):

Qiaoling Chen ◽

Weiguo Jing ◽

Yau-Yuen Yeung ◽

Min Yin ◽

Chang-Kui Duan

Keyword(s):

First Principles ◽

Valence State ◽

Near Infrared ◽

Site Occupancy ◽

First Principles Calculations ◽

First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

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First-principles study of the difference in permittivity between Ba(Mg1 / 3Ta2 / 3)O3 and Ba(Mg1 / 3Nb2 / 3)O3

Solid State Communications ◽

10.1016/j.ssc.2009.02.030 ◽

2009 ◽

Vol 149 (19-20) ◽

pp. 791-794 ◽

Cited By ~ 15

Author(s):

Yadong Dai ◽

Guanghui Zhao ◽

Liling Guo ◽

Hanxing Liu

Keyword(s):

First Principles ◽

First Principles Study ◽

The Difference

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SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

Surface Review and Letters ◽

10.1142/s0218625x13500546 ◽

2013 ◽

Vol 20 (06) ◽

pp. 1350054 ◽

Cited By ~ 4

Author(s):

L. HE ◽

Y. W. LIU ◽

W. J. TONG ◽

J. G. LIN ◽

X. F. WANG

Keyword(s):

Surface Energy ◽

First Principles ◽

Strain Distribution ◽

First Principles Calculations ◽

Surface Energies ◽

Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

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Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽

10.1039/c7ra06939a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41057-41062 ◽

Cited By ~ 1

Author(s):

Xiaofeng Yang ◽

Zongbao Li ◽

Xinyu Li ◽

Ao Wang ◽

Lichao Jia ◽

...

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Relative Stability ◽

Reduction Reaction ◽

First Principles Calculations ◽

First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

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Investigation of GaAs and AlAs atomic-layer epitaxial growth mechanism based on experimental results and first-principles total energy calculation

Japanese Journal of Applied Physics ◽

10.35848/1347-4065/ab6e07 ◽

2020 ◽

Vol 59 (SG) ◽

pp. SGGK16

Author(s):

Nobuyuki Ohtsuka ◽

Masato Oda ◽

Takashi Eshita ◽

Ichiro Tanaka ◽

Chihiro Itoh

Keyword(s):

Total Energy ◽

Epitaxial Growth ◽

Growth Mechanism ◽

First Principles ◽

Atomic Layer ◽

Experimental Results ◽

Energy Calculation ◽

Total Energy Calculation

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First-principles Study on Low Index Surface Structure Optimization and Surface Energy of LiMn2O4 Spinel Oxides

Acta Chimica Sinica ◽

10.6023/a21050213 ◽

2021 ◽

Vol 79 (8) ◽

pp. 1058

Author(s):

Yuan Lu ◽

Jifen Wang ◽

Huaqing Xie

Keyword(s):

Surface Energy ◽

Surface Structure ◽

First Principles ◽

Structure Optimization ◽

Limn2o4 Spinel ◽

First Principles Study ◽

Spinel Oxides

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Atomic structures and electronic properties of Ta-doped 2H-NbSe2

RSC Advances ◽

10.1039/c4ra06874b ◽

2014 ◽

Vol 4 (101) ◽

pp. 57541-57546 ◽

Cited By ~ 3

Author(s):

Hongping Li ◽

Shuai Liu ◽

Lin Chen ◽

Jun Wu ◽

Peng Zhang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Atomic Structures ◽

The Impact ◽

Ta Doping

First-principles calculations are conducted to investigate the impact of Ta doping on the atomistic structures and electronic properties of the technologically relevant 2H-NbSe2.

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