scholarly journals First-principles Wannier functions and effective lattice fermion models for narrow-band compounds

2006 ◽  
Vol 73 (15) ◽  
Author(s):  
I. V. Solovyev
Keyword(s):  
First Principles ◽  
Narrow Band ◽  
Wannier Functions ◽  
Lattice Fermion

scholarly journals First-principles Wannier functions of silicon and gallium arsenide

1997 ◽  
Vol 55 (4) ◽  
pp. R1909-R1913 ◽  
Author(s):  
Pablo Fernández ◽  
Andrea Dal Corso ◽  
Alfonso Baldereschi ◽  
Francesco Mauri
Keyword(s):  
Gallium Arsenide ◽  
First Principles ◽  
Wannier Functions

scholarly journals A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 555 ◽  
Author(s):  
Michael Snure ◽  
Timothy Prusnick ◽  
Elisabeth Bianco ◽  
Stefan Badescu
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Narrow Band ◽  
Low Frequency ◽  
Future Research ◽  
First Principles Calculations ◽  
Raman Analysis ◽  
Raman Modes ◽  
Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

scholarly journals Electronic stopping power in a narrow band gap semiconductor from first principles

2015 ◽  
Vol 91 (12) ◽  
Author(s):  
Rafi Ullah ◽  
Fabiano Corsetti ◽  
Daniel Sánchez-Portal ◽  
Emilio Artacho
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Narrow Band ◽  
Stopping Power ◽  
Electronic Stopping Power

First-principles study of the structural and thermoelectric properties of Y-doped α-SrSi2

2022 ◽  
Author(s):  
Masato Yamaguchi ◽  
Daishi Shiojiri ◽  
Tsutomu Iida ◽  
Naomi Hirayama ◽  
Yoji IMAI
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Narrow Band ◽  
Hybrid Functional ◽  
Promising Candidate ◽  
Functional Theory ◽  
Seebeck Coefficients ◽  
Increasing Temperature ◽  
P Type

Abstract The narrow-gap semiconductor α-SrSi2 is a promising candidate for low-temperature thermoelectric applications with low environmental load. The only experimental report in which α-SrSi2 is reported to have n-type conductivity is one where it had been doped with yttrium. To further clarify the effects of impurities, theoretical studies are needed. The α-SrSi2 has a very narrow band gap (~13–35 meV), causing difficulties in the accurate calculation of the electronic and thermoelectric properties. In our previous study, we overcame this problem for undoped α-SrSi2 using hybrid functional theory. We used this method in this study to investigate the structures, energetic stabilities, electronic structures, and thermoelectric properties of Y-doped α-SrSi2. The results indicate that substitution at Sr-sites is energetically about two times more stable than that at Si-sites. Furthermore, negative Seebeck coefficients were obtained at low temperatures and reverted to p-type with increasing temperature, which is consistent with the experimental results.

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

Study of Electronic and Optical Properties of PbS

2012 ◽  
Vol 476-478 ◽  
pp. 1154-1158
Author(s):  
Jin Ju Du ◽  
Wei Li
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
First Principles ◽  
Narrow Band ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Density Of State ◽  
Reflectivity Spectrum ◽  
Electronic And Optical Properties

The electronic and optical properties of the lead sulfide are studied using first-principles calculations. The energy band structure and density of state of PbS are calculated. The results suggest that PbS exhibit a narrow band gap. The Mulliken analysis shows that the Pb-S bond is ionic. The dielectric function, absorption coefficient, reflectivity spectrum, refractive index and extinction coefficient are calculated for radiation up to 35eV. We have show that S (3p) electrons states and Pb (6p) electrons states play an important role in these transitions.

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