Evidence of Fermi level control in a half-metallic Heusler compoundCo2MnSiby Al-doping: Comparison of measurements with first-principles calculations

2010 ◽  
Vol 81 (14) ◽  
Author(s):  
Y. Sakuraba ◽  
K. Takanashi ◽  
Y. Kota ◽  
T. Kubota ◽  
M. Oogane ◽  
...  
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Level Control ◽  
Al Doping ◽  
Half Metallic

Pressure-Induced Tunable Magnetism and Half-Metallic Stability in Co2FeGa Heusler Alloy

2013 ◽  
Vol 477-478 ◽  
pp. 1303-1306
Author(s):  
Qin Xiang Gao
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Density Functional ◽  
High Energy ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Heusler Compound ◽  
The Density Functional Theory

Using the first-principles calculations within the density functional theory (DFT), we have investigated the structure, magnetism and half-metallic stability of Co2FeGa Heusler compound under pressure from 0 to 50GPa. The results revel that the lattice constant is gradually shrank and total magnetic moment in per unit slightly decreased with increasing pressure, respectively. Moreover, with the increase of the pressure, the Fermi level will move towards high-energy orientation. When the pressure reaches at 30GPa the most stable half-metallicity is observed which the Fermi level is located at the middle of the spin-minority gap.

scholarly journals Doped semiconductors as half-metallic materials: Experiments and first-principles calculations ofCoTi1−xMxSb(M=Sc, V, Cr, Mn, Fe)

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Benjamin Balke ◽  
Gerhard H. Fecher ◽  
Andrei Gloskovskii ◽  
Joachim Barth ◽  
Kristian Kroth ◽  
...  
Keyword(s):  
First Principles ◽  
Metallic Materials ◽  
First Principles Calculations ◽  
Doped Semiconductors ◽  
Half Metallic

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

scholarly journals Assessing the role of hydrogen in Fermi-level pinning in chalcopyrite and kesterite solar absorbers from first-principles calculations

2018 ◽  
Vol 123 (16) ◽  
pp. 161408 ◽  
Author(s):  
J. B. Varley ◽  
V. Lordi ◽  
T. Ogitsu ◽  
A. Deangelis ◽  
K. Horsley ◽  
...  
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Solar Absorbers
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