Electronic structure and thermoelectric properties of (Mg2X)2 / (Mg2Y)2 (X, Y = Si, Ge, Sn) superlattices from first-principle calculations

2016 ◽  
Vol 89 (5) ◽  
Author(s):  
San-Dong Guo
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principle ◽  
First Principle Calculations

Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3

2019 ◽  
Vol 21 (2) ◽  
pp. 851-858 ◽  
Author(s):  
Xiuxian Yang ◽  
Zhenhong Dai ◽  
Yinchang Zhao ◽  
Wenchao Niu ◽  
Jianye Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Transport Theory ◽  
First Principle ◽  
Boltzmann Transport ◽  
First Principle Calculations ◽  
Boltzmann Transport Theory

We have used first principle calculations together with Boltzmann transport theory to calculate the electronic structure and thermoelectric properties of CoSb3 and IrSb3.

scholarly journals Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

2017 ◽  
Vol 54 (4) ◽  
pp. 49-57
Author(s):  
A.I. Popoola ◽  
A.Y. Odusote ◽  
O.E. Ayo-Ojo
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Platinum Group Metal ◽  
First Principle ◽  
Boron Addition ◽  
Superhard Materials ◽  
Electronic Density ◽  
First Principle Calculations ◽  
Structural And Electronic Properties ◽  
Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

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