DENSITY FUNCTIONAL APPROACH TO PARTICLE CORRELATIONS AND ELECTRONIC STRUCTURE IN DENSE PLASMAS

1990 ◽  
pp. 409-420
Author(s):  
Chandre DHARMA-WARDANA
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Approach ◽  
Particle Correlations ◽  
Dense Plasmas

The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

2019 ◽  
Vol 7 (25) ◽  
pp. 7664-7671 ◽  
Author(s):  
Enamullah Enamullah ◽  
Pil-Ryung Cha
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Transport Theory ◽  
Mechanical Stability ◽  
Functional Approach ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

In the combined framework of density functional and Boltzmann transport theory, we have systematically studied the electronic structure, mechanical stability and thermoelectric properties of the semiconducting quaternary Heusler alloy, CoFeTiAl.

scholarly journals Electron Delocalization on the Silicon Nanoparticles Surface

2022 ◽  
Vol 2155 (1) ◽  
pp. 012003
Author(s):  
A P Mukhtarov ◽  
S K Mukhtarova ◽  
SA Usmanova
Keyword(s):  
Electronic Structure ◽  
Relative Position ◽  
Density Functional ◽  
Silicon Nanoparticles ◽  
Functional Approach ◽  
Electron Delocalization ◽  
Stable Form ◽  
Surface Geometry ◽  
Dual Nature ◽  
Silicon Nanotubes

Abstract The specific properties of tubular and fullerenlike silicon nanoparticles depend on theirs electronic structure, which is directly related to the surface geometry. Using density functional approach, a novel dual nature of the surface structure of silicon nanotubes which depends on the type of nanotube have been revevaled. The rippled form of the surface has shown to be a favorable one for (n, n) type structure and the most stable form for (n, 0) Si NT is the nanotube with a smooth-walled graphene-like surface. The phenomenon is explained by the relative position of the non-hybridized p orbitals on the surface.

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