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

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.

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First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115379 ◽

2021 ◽

Vol 272 ◽

pp. 115379

Author(s):

Atish Ghosh ◽

Moumita Kar ◽

Chiranjib Majumder ◽

Pranab Sarkar

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

First Principles Calculations ◽

Spintronic Application

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Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.216.341 ◽

2011 ◽

Vol 216 ◽

pp. 341-344 ◽

Cited By ~ 2

Author(s):

Qi Jun Liu ◽

Zheng Tang Liu ◽

Li Ping Feng

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Band Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Effective Masses ◽

Indirect Band Gap ◽

Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

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Electronic structure and thermoelectric transport properties of AgTlTe: First-principles calculations

Physical Review B ◽

10.1103/physrevb.77.165119 ◽

2008 ◽

Vol 77 (16) ◽

Cited By ~ 21

Author(s):

M. W. Oh ◽

D. M. Wee ◽

S. D. Park ◽

B. S. Kim ◽

H. W. Lee

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

First Principles Calculations ◽

Thermoelectric Transport ◽

Thermoelectric Transport Properties

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Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation

AIP Advances ◽

10.1063/1.3630932 ◽

2011 ◽

Vol 1 (3) ◽

pp. 032139 ◽

Cited By ~ 21

Author(s):

Henrik Löfås ◽

Anton Grigoriev ◽

Jan Isberg ◽

Rajeev Ahuja

Keyword(s):

Electronic Structure ◽

Electron Correlation ◽

First Principles ◽

First Principles Calculations ◽

Correlation Effects ◽

Gw Approximation ◽

Effective Masses ◽

Electron Correlation Effects

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First-principles calculations of the electronic structure of fluorite-type crystals (CaF2, BaF2, SrF2, and PbF2) containing Frenkel defects. Analysis of optical and transport properties

Physics of the Solid State ◽

10.1134/1.1130692 ◽

1998 ◽

Vol 40 (11) ◽

pp. 1827-1832 ◽

Cited By ~ 2

Author(s):

V. P. Zhukov ◽

V. M. Zainullina

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

First Principles Calculations ◽

Frenkel Defects ◽

Fluorite Type ◽

Defects Analysis

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Strain-tunable electronic structure and anisotropic transport properties in Janus MoSSe and g-SiC van der Waals heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00483b ◽

2021 ◽

Author(s):

Yuliang Liu ◽

Wenkai Zhao ◽

Ying Shi ◽

Chuan-Lu Yang

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

Van Der Waals Heterostructure ◽

Anisotropic Transport ◽

Optoelectronic Applications

The van der Waals heterostructures (vdWHs) create a multi-purpose platform to design unique structures for efficient photovoltaic and optoelectronic applications. In this paper, on the basis of the first-principles calculations,...

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The electronic structure, mechanical flexibility and carrier mobility of black arsenic–phosphorus monolayers: a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00047a ◽

2016 ◽

Vol 18 (14) ◽

pp. 9779-9787 ◽

Cited By ~ 14

Author(s):

Jie Sun ◽

Na Lin ◽

Hao Ren ◽

Cheng Tang ◽

Letao Yang ◽

...

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Carrier Mobility ◽

First Principles Calculations ◽

Layered Semiconductors ◽

First Principles Study

First principles calculations are performed to systematically study the structure, mechanical, electrical, and transport properties of the new artificial layered semiconductors-black arsenic–phosphorus (b-AsP).

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First-Principle Investigations on the Electronic and Transport Properties of PbBi2Te2X2 (X=S/Se/Te) Monolayers

Nanomaterials ◽

10.3390/nano11112979 ◽

2021 ◽

Vol 11 (11) ◽

pp. 2979

Author(s):

Weiliang Ma ◽

Jing Tian ◽

Pascal Boulet ◽

Marie-Christine Record

Keyword(s):

Seebeck Coefficient ◽

Transport Properties ◽

Thermoelectric Properties ◽

Power Factor ◽

First Principles ◽

Tensile Strain ◽

First Principle ◽

First Principles Calculations ◽

Strain Effects ◽

Maximum Value

This paper reports first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi2Te4 monolayer exhibits highest Seebeck coefficient with a maximum value of 671 μV/K. Under tensile strain the highest power factor are 12.38×1011 Wm−1K−2s−1, 10.74×1011 Wm−1K−2s−1 and 6.51×1011 Wm−1K−2s−1 for PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 at 3%, 2% and 1% tensile strains, respectively. These values are 85.9%, 55.0% and 3.3% larger than those of the unstrained structures.

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Evidence of a graphene-like Sn-sheet on a Au(111) substrate: electronic structure and transport properties from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04861j ◽

2015 ◽

Vol 17 (10) ◽

pp. 6705-6712 ◽

Cited By ~ 27

Author(s):

Sandeep Nigam ◽

Sanjeev Gupta ◽

Douglas Banyai ◽

Ravindra Pandey ◽

Chiranjib Majumder

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Hexagonal Lattice ◽

Free State ◽

First Principles Calculations ◽

Planar Graphene

A monolayer of tin atoms, which favors a buckled structure in the free state, is stabilized into a planar graphene-like structure on the gold support. The calculated STM pattern of the supported tin layer shows characteristics of the hexagonal lattice.

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