ELECTRONIC STRUCTURE AND GROUND STATE PROPERTIES OF NON-MAGNETIC NiPt SYSTEMS

2003 ◽  
Vol 17 (25) ◽  
pp. 4447-4456 ◽  
Author(s):  
DURGA PAUDYAL ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Ground State ◽  
Cohesive Energy ◽  
Formation Energy ◽  
Relativistic Correction ◽  
Orbital Method ◽  
High Concentration ◽  
Charge Neutrality ◽  
Ground State Properties

We have studied the electronic properties like density of states and band structures and also the ground state properties like formation energy, cohesive energy, bulk modulus and structural energy of NiPt system using the linearized muffin-tin orbital method introduced by Andersen.1,2 In an earlier communication we had argued that both charge neutrality and scalar relativistic corrections are very important for the high concentration of Pt alloys. The calculations here, were, therefore, carried out with charge neutrality as well as with and without scalar relativistic correction for comparison.

scholarly journals First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides

Materials ◽  
2019 ◽  
Vol 12 (6) ◽  
pp. 967 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Ruijie Zhang ◽  
Xue Jiang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Shear Modulus ◽  
Density Of States ◽  
Formation Energy ◽  
Partial Density ◽  
Doping Content ◽  
Transition Elements ◽  
Covalent Bonds ◽  
Ternary Boride

For the purpose of exploring new hard materials and doping methods, the structural, mechanical and electronic properties of WCoB and W2CoB2 ternary boride were investigated with 0, 8.33, 16.67, 25 and 33.33 at.% V doping content and W2CoB2 with 0, 5, 10, 15 and 20 at.% V doping content by first-principle calculations. The cohesive energy, impurity formation energy and formation energy indicate the structural stability of V doped WCoB and W2CoB2. The elastic constants and mechanical properties imply that V doping leads to the decrement of shear modulus and the increment of ductility. Two different kinds of hardness models verify that V doping contributes to the decrement of hardness, which is closely related to shear modulus. The electronic structure is analyzed by DOS (density of states), PDOS (partial density of states) and charge density difference, which indicate the formation of weaker B–V covalent bonds, W–V and W–W metallic bonds lead to the decrement of mechanical properties. Compared with previous studies of Cr, Mn doped WCoB and W2CoB2, V doping leads to worse mechanical properties and hardness, indicating V may not be a suitable choice of doping transition elements.

Ground state properties and electronic structure of high Tc superconductors

1988 ◽  
Vol 153-155 ◽  
pp. 1215-1216 ◽  
Author(s):  
G. Malcolm Stocks ◽  
W.M. Temmerman ◽  
Z. Szotek ◽  
G.Y. Guo ◽  
P.J. Durham
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
High Tc Superconductors ◽  
High Tc ◽  
Ground State Properties
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