Electronic and thermoelectric properties of Nd-doped Ce-filled skutterudite

2022 ◽  
Author(s):  
Nihal Limbu ◽  
Mahesh Ram ◽  
Himanshu Joshi ◽  
Atul Saxena ◽  
Amit Shankar
Keyword(s):  
Thermoelectric Properties ◽  
Plane Waves ◽  
Full Potential ◽  
Filled Skutterudite ◽  
Exchange Correlation ◽  
Filled Skutterudites

The study of electronic and thermoelectric properties of Nd doped Ce filled skutterudites (CeFe4P12, CeFe4As12, and CeOs4P12) were explored using full potential lineralized augmented plane waves (FP-LAPW). The exchange-correlation between...

Microstructure Investigation of Non-equilibrium Synthesized Filled Skutterudite CeFe4Sb12

2010 ◽  
Vol 1267 ◽  
Author(s):  
Juan Zhou ◽  
Qing Jie ◽  
Qiang Li
Keyword(s):  
Electron Microscopy ◽  
Grain Size ◽  
Grain Boundaries ◽  
Thermoelectric Properties ◽  
Conventional Solid State Reaction ◽  
Filled Skutterudite ◽  
Filled Skutterudites ◽  
Higher Carrier Mobility ◽  
P Type ◽  
Non Equilibrium

AbstractWe have prepared a variety of filled skutterudites through non-equilibrium synthesis by converting melt-spun ribbons into single phase polycrystalline bulk under pressure. In general, better thermoelectric properties are found in these samples. In this work, we performed microstructure characterization of non-equilibrium synthesized p-type filled skutterudite CeFe4Sb12 by X-ray diffraction, scanning electron microscopy and transmission electron microscopy in order to understand the structural origin of the improved thermoelectric properties. It is found that the non-equilibrium synthesized samples have smaller grain size and cleaner grain boundaries when compared to the samples prepared by the conventional solid-state reaction plus long term annealing. While smaller grain size can help reduce the lattice thermal conductivity, cleaner grain boundaries ensure higher carrier mobility and subsequently, higher electrical conductivity at the application temperatures.

Enhancement of thermoelectric properties of Yb-filled skutterudites by an Ni-Induced “core–shell” structure

2015 ◽  
Vol 3 (3) ◽  
pp. 1010-1016 ◽  
Author(s):  
Liangwei Fu ◽  
Junyou Yang ◽  
Jiangying Peng ◽  
Qinghui Jiang ◽  
Ye Xiao ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
Shell Structure ◽  
Core Shell ◽  
Shell Microstructure ◽  
Ni Doping ◽  
Filled Skutterudite ◽  
Filled Skutterudites ◽  
Core Shell Structure ◽  
First Time

For the first time, we introduced a “core–shell” microstructure into Yb single-filled skutterudite thermoelectric materials by Ni doping.

FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12

2016 ◽  
Vol 240 ◽  
pp. 126-132 ◽  
Author(s):  
A. Shankar ◽  
D.P. Rai ◽  
Sandeep Chettri ◽  
R. Khenata ◽  
R.K. Thapa
Keyword(s):  
Thermoelectric Properties ◽  
Filled Skutterudite

Ferrimagnetic Half-Metallicity of the New Quaternary Heusler Alloy CoCrScIn: FP-LAPW Method

SPIN ◽  
2021 ◽  
Vol 11 (02) ◽  
pp. 2150017
Author(s):  
Halima Hamada ◽  
Keltouma Boudia ◽  
Friha Khelfaoui ◽  
Kadda Amara ◽  
Toufik Nouri ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Structural Parameters ◽  
Magnetic Transition ◽  
Plane Waves ◽  
Full Potential ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Magnetic Transition Temperature ◽  
Half Metallic

The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43[Formula: see text]eV. The total magnetic moment of 3[Formula: see text][Formula: see text] and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr-[Formula: see text] and Co-[Formula: see text] spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7[Formula: see text]K.

Preparation and thermoelectric properties of Ga-substituted p-type fully filled skutterudites CeFe4−xGaxSb12

2012 ◽  
Vol 196 ◽  
pp. 203-208 ◽  
Author(s):  
Gangjian Tan ◽  
Shanyu Wang ◽  
Xinfeng Tang ◽  
Han Li ◽  
Ctirad Uher
Keyword(s):  
Thermoelectric Properties ◽  
Filled Skutterudites ◽  
P Type

Multiscale Simulations of Thermoelectric Properties of PBTE

2008 ◽  
Author(s):  
Bo Qiu ◽  
Hua Bao ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Properties ◽  
Transport Coefficients ◽  
Multiscale Simulation ◽  
Full Potential ◽  
Boltzmann Transport ◽  
Pair Potentials ◽  
Dynamics Simulations

In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

Thermoelectric properties of double-filled skutterudites Ca1-xLaxFe4-yCoySb12

2007 ◽  
Author(s):  
S. Narazu ◽  
Y. Hadano ◽  
K. Suekuni ◽  
T. Takabatake ◽  
K. Suzuki ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Filled Skutterudites
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