scholarly journals Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound CeB6 : A theoretical investigation by means of a first-principles many-body approach

2017 ◽  
Vol 95 (15) ◽  
Author(s):  
Haiyan Lu ◽  
Li Huang
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
First Principles ◽  
Heavy Fermion ◽  
Many Body ◽  
Temperature Dependent ◽  
Heavy Fermion Compound

scholarly journals Electronic structure of the quadrupolar ordered heavy-fermion compound YbRu2Ge2 measured by angle-resolved photoemission

2019 ◽  
Vol 99 (7) ◽  
Author(s):  
H. Pfau ◽  
E. W. Rosenberg ◽  
P. Massat ◽  
B. Moritz ◽  
M. Hashimoto ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Heavy Fermion ◽  
Heavy Fermion Compound

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

scholarly journals First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons

2016 ◽  
Vol 49 (10) ◽  
pp. 105306 ◽  
Author(s):  
Naresh Alaal ◽  
Vaideesh Loganathan ◽  
Nikhil Medhekar ◽  
Alok Shukla
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Many Body

ELECTRONIC AND TRANSPORT PROPERTIES OF THERMOELECTRIC Ru2Si3

2013 ◽  
Vol 06 (05) ◽  
pp. 1340013 ◽  
Author(s):  
DAVID J. SINGH ◽  
DAVID PARKER
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
First Principles ◽  
Doping Level ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Temperature Dependent ◽  
Boltzmann Transport Theory ◽  
P Type

We report calculations of the doping and temperature dependent thermopower of Ru 2 Si 3 based on Boltzmann transport theory and the first principles electronic structure. We find that the performance reported to date can be significantly improved by optimization of the doping level and that ultimately n-type should have higher ZT than p-type.

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