Comparative Study on the Charge-Ordered and Mixed-Valence Phases of LuFe2O4 via First-Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

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Comparative study of Mo 2 Ga 2 C with superconducting MAX phase Mo 2 GaC: First-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/26/3/033102 ◽

2017 ◽

Vol 26 (3) ◽

pp. 033102 ◽

Cited By ~ 9

Author(s):

M A Ali ◽

M R Khatun ◽

N Jahan ◽

M M Hossain

Keyword(s):

Comparative Study ◽

First Principles ◽

Max Phase ◽

First Principles Calculations

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COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

International Journal of Modern Physics B ◽

10.1142/s0217979210056876 ◽

2010 ◽

Vol 24 (24) ◽

pp. 4851-4859

Author(s):

KAIHUA HE ◽

GUANG ZHENG ◽

GANG CHEN ◽

QILI CHEN ◽

MIAO WAN ◽

...

Keyword(s):

High Pressure ◽

Comparative Study ◽

Charge Density ◽

Band Gap ◽

Electronic Properties ◽

Cross Section ◽

First Principles ◽

First Principles Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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A Comparative Study of the Structural and Electronic Properties of Orthorhombic and Cubic CsPbI3 and Trigonal CsGeI3 using First-Principles Calculations

10.1109/pvsc43889.2021.9518858 ◽

2021 ◽

Author(s):

Saeed S. I. Almishal ◽

Ola Rashwan

Keyword(s):

Comparative Study ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Chromium point defects in hexagonalBaTiO3: A comparative study of first-principles calculations and experiments

Physical Review B ◽

10.1103/physrevb.91.155105 ◽

2015 ◽

Vol 91 (15) ◽

Cited By ~ 12

Author(s):

Sanjeev K. Nayak ◽

Hans T. Langhammer ◽

Waheed A. Adeagbo ◽

Wolfram Hergert ◽

Thomas Müller ◽

...

Keyword(s):

Comparative Study ◽

Point Defects ◽

First Principles ◽

First Principles Calculations

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Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.602-604.870 ◽

2012 ◽

Vol 602-604 ◽

pp. 870-873 ◽

Cited By ~ 15

Author(s):

Wei Zhao ◽

Qing Yuan Meng

Keyword(s):

Charge Transfer ◽

Binding Energy ◽

Comparative Study ◽

First Principles ◽

First Principles Calculation ◽

Pristine Graphene ◽

First Principles Calculations ◽

Graphene Surface ◽

Doped Graphene ◽

Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

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