scholarly journals Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

2010 ◽  
Vol 22 (34) ◽  
pp. 345501 ◽  
Author(s):  
Prithwish Kumar Nandi ◽  
M C Valsakumar ◽  
Sharat Chandra ◽  
H K Sahu ◽  
C S Sundar
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Formation Energy ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Functional Theory ◽  
Surface Error ◽  
Error Corrections

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

2016 ◽  
Vol 18 (19) ◽  
pp. 13232-13238 ◽  
Author(s):  
Soonho Kwon ◽  
Kihyun Shin ◽  
Kihoon Bang ◽  
Hyun You Kim ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

Density functional theory study of transition metals doped B80 fullerene

2014 ◽  
Vol 13 (06) ◽  
pp. 1450050 ◽  
Author(s):  
Jianguang Wang ◽  
Li Ma ◽  
Yanhua Liang ◽  
Meiling Gao ◽  
Guanghou Wang
Keyword(s):  
Density Functional Theory ◽  
Outer Surface ◽  
Density Functional ◽  
Formation Energy ◽  
Magnetic Moments ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Stability

Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B 80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface ( TM = Sc ), to the inner surface ( TM = Ti and V ) and the center ( TM = Cr , Mn , Fe and Zn ), then to the outer surface ( TM = Co , Ni , Cu , Pd , and Pt ) again with the TM atom varying from Sc to Pt . From the formation energy calculations, we find that doping TM atom can further improve the stability of B 80 fullerene. The magnetic moments of doped V , Cr , Mn , Fe , Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM @ B 80 are usually smaller than that of the pure B 80. Endohedrally doped B 80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn 2- and Fe 2@ B 80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.

First-Principles Calculation of the Vacancy Formation Energy in VC

2014 ◽  
Vol 887-888 ◽  
pp. 966-969 ◽  
Author(s):  
Shi Yang Sun ◽  
Ping Ping Xu ◽  
Xue Jie Liu ◽  
Xin Tan
Keyword(s):  
Density Functional ◽  
Formation Energy ◽  
Vanadium Carbide ◽  
Vacancy Concentration ◽  
Calculation Model ◽  
Vacancy Formation Energy ◽  
First Principles Calculation ◽  
Vacancy Formation ◽  
Functional Theory ◽  
Super Cell

The ab inttio density functional theory had been used to calculate the vacancy formation energy of C in the vanadium carbide, to reveal the effects of super-cell size and parameters k points. It turned out that,the calculation model of C vacancy formation energy in VC should be contain 64 atoms, while the K grid meshed 5x5x5 above using the Monkhorst-Pack method. And due to the vacancy formation energy of C 6.76eV, the high vacancy concentration of VC could be caused by simple thermal vibration. These researches not only had a certain value to know VC properties, but also had great significance to rediscover the forming of vacancy.

Density-functional theory calculations, luminescence properties and fluorescence ratiometric thermo-sensitivity for a novel borate based red phosphor: NaBaSc(BO3)2:Ce3+,Mn2+

2019 ◽  
Vol 7 (7) ◽  
pp. 1982-1990 ◽  
Author(s):  
Wanying Geng ◽  
Xufeng Zhou ◽  
Jianyan Ding ◽  
Yuhua Wang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Formation Energy ◽  
Density Functional Theory Calculations ◽  
Luminescence Properties ◽  
Functional Theory ◽  
Red Phosphor ◽  
Red Emitting Phosphor ◽  
Thermo Sensitivity

Formation energy, electronic structure and fluorescence ratiometric thermo-sensitive study of a novel red emitting phosphor NaBaSc(BO3)2:Ce3+,Mn2+.

Density functional theory calculations for the band gap and formation energy of Pr4−xCaxSi12O3+xN18−x; a highly disordered compound with low symmetry and a large cell size

2017 ◽  
Vol 19 (25) ◽  
pp. 16702-16712 ◽  
Author(s):  
Sung Un Hong ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Woon Bae Park ◽  
Kee-Sun Sohn
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Cell Size ◽  
Density Functional ◽  
Formation Energy ◽  
Density Functional Theory Calculations ◽  
Large Cell ◽  
Functional Theory ◽  
Low Symmetry

A pragmatic strategy adopted to find a suitable configuration for DFT calculations of a disordered compound, Pr4−xCaxSi12O3+xN18−x, to obtain an acceptable band gap.

Superionic and electronic conductivity in monolayer W2C: ab initio predictions

2017 ◽  
Vol 5 (22) ◽  
pp. 11094-11099 ◽  
Author(s):  
Abdus Samad ◽  
Aamir Shafique ◽  
Hye Jung Kim ◽  
Young-Han Shin
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Formation Energy ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Using density functional theory calculations, a freestanding monolayer of W2C in the 2H phase is explored to find its stability in terms of formation energy and phonon vibrations and the diffusion of Li/Na from an H-site to a nearby H-site through three different paths.

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