First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

2014 ◽  
Vol 355 ◽  
pp. 142-151 ◽  
Author(s):  
S.K. Mohanta ◽  
S.N. Mishra ◽  
S.K. Srivastava
Keyword(s):  
Transition Metal ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation ◽  
Hyperfine Fields ◽  
Metal Impurities ◽  
Transition Metal Impurities

First-Principles Calculations on Σ3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon

2010 ◽  
Vol 49 (4) ◽  
pp. 04DP02 ◽  
Author(s):  
Ambigapathy Suvitha ◽  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Ryoji Sahara ◽  
Hiroshi Mizuseki ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Transition Metal ◽  
Grain Boundary ◽  
First Principles ◽  
Multicrystalline Silicon ◽  
First Principles Calculations ◽  
Metal Impurities ◽  
Transition Metal Impurities

Transition Metal Defects in Cubic and Hexagonal Polytypes of SiC: Site Selection, Magnetic and Optical Properties from Ab Initio Calculations

2012 ◽  
Vol 717-720 ◽  
pp. 205-210 ◽  
Author(s):  
Viktor Ivády ◽  
Bálint Somogyi ◽  
Viktor Zólyomi ◽  
Andreas Gällström ◽  
Nguyen Tien Son ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Metal Impurity ◽  
Functional Theory ◽  
Carbon Vacancy ◽  
Metal Impurities ◽  
Carbon Impurities ◽  
Transition Metal Impurities ◽  
Metal Doped ◽  
D Orbitals

Relatively little is known about the transition metal defects in silicon carbide (SiC). In this study we applied highly convergent and sophisticated density functional theory (DFT) based methods to investigate important transition metal impurities including titanium (Ti), vanadium (V), niobium (Nb), chromium (Cr), molybdenum (Mo) and tungsten (W) in cubic 3C and hexagonal 4H and 6H polytypes of SiC. We found two classes among the considered transition metal impurities: Ti, V and Cr clearly prefer the Si-substituting configuration while W, Nb, and Mo may fractionally form a complex with carbon vacancy in hexagonal SiC even under thermal equilibrium. If the metal impurity is implanted into SiC or when many carbon impurities exist during the growth of SiC then complex formation between Si-substituting metal impurity and the carbon vacancy should be considered. This complex pair configuration exclusively prefers the hexagonal-hexagonal sites in hexagonal polytypes and may be absent in cubic polytype. We also studied transition metal doped nano 3C-SiC crystals in order to check the effect of the crystal field on the d-orbitals of the metal impurity.

Chemical origin of differences in steel corrosion behaviors of s-electron and p-electron liquid metals by first-principles calculation

2019 ◽  
Vol 21 (46) ◽  
pp. 25916-25924
Author(s):  
Jeong-Hwan Han ◽  
Takuji Oda
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Liquid Metals ◽  
Steel Corrosion ◽  
First Principles Calculation ◽  
Metal Impurities ◽  
Transition Metal Impurities ◽  
Corrosion Behaviors

The 4s and 3d orbitals of 3d transition metal impurities interact weakly and strongly with s-band of liquid Na and the p-band of liquid LBE, respectively. The findings explain why steel is corroded differently between s- and p-electron LMs.

Sign in / Sign up

Export Citation Format

Share Document