The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

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

The European Physical Journal B ◽

10.1140/epjb/e2016-60833-0 ◽

2016 ◽

Vol 89 (5) ◽

Cited By ~ 2

Author(s):

San-Dong Guo

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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Electronic and Thermoelectric Properties of Layered Sn- and Pb-Doped Ge2Sb2Te5 Alloys Using First Principle Calculations

Journal of Electronic Materials ◽

10.1007/s11664-016-4416-6 ◽

2016 ◽

Vol 45 (6) ◽

pp. 2950-2956 ◽

Cited By ~ 2

Author(s):

Janpreet Singh ◽

Gurinder Singh ◽

Aman Kaura ◽

S. K. Tripathi

Keyword(s):

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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Investigating structure, magneto-electronic, elastic and thermoelectric properties of alkaline earth actinide perovskite oxide (BaBkO3) from first principle calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00340 ◽

2018 ◽

Vol 17 ◽

pp. e00340 ◽

Cited By ~ 1

Author(s):

Khursheed Ahmad Parrey ◽

Nisha Devi ◽

Rabah Khenata ◽

Shakeel Ahmad Khandy

Keyword(s):

Thermoelectric Properties ◽

Alkaline Earth ◽

Perovskite Oxide ◽

First Principle ◽

First Principle Calculations

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Electronic structure, structural phase stability, optical and thermoelectric properties of Sr2AlM'O6 (M' = Nb and Ta) from first principle calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2015.03.003 ◽

2015 ◽

Vol 4 ◽

pp. 13-22 ◽

Cited By ~ 6

Author(s):

Balasubramaniam Rameshe ◽

Mathrubutham Rajagopalan ◽

Balan Palanivel

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

Phase Stability ◽

Structural Phase ◽

First Principle ◽

First Principle Calculations

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First-principle calculations to investigate structural, electronic, optical, thermodynamic, and thermoelectric properties of ABO3 (A=Cs, Rb and B= Ta, Nb) compounds

Emergent Materials ◽

10.1007/s42247-021-00324-0 ◽

2021 ◽

Author(s):

Saadi Berri ◽

Nadir Bouarissa

Keyword(s):

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04301a ◽

2019 ◽

Vol 21 (2) ◽

pp. 851-858 ◽

Cited By ~ 6

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.

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First-principle calculations of the electronic, elastic and thermoelectric properties of Ag doped CuGaTe2

Intermetallics ◽

10.1016/j.intermet.2014.08.005 ◽

2014 ◽

Vol 55 ◽

pp. 204-209 ◽

Cited By ~ 12

Author(s):

Li Xue ◽

Bin Xu ◽

Degang Zhao ◽

Lin Yi

Keyword(s):

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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First principle calculations of GeTe and Ge2TeSe monolayers: Structural, electronic and thermoelectric properties

Materials Today Proceedings ◽

10.1016/j.matpr.2021.02.117 ◽

2021 ◽

Author(s):

Janpreet Singh ◽

Gurinder Singh ◽

S.K. Tripathi

Keyword(s):

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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First Principle Study of the optical and thermoelectric properties of tetragonal-silicene

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01466h ◽

2021 ◽

Author(s):

Niladri S Mondal ◽

Subhadip Nath ◽

Debnarayan Jana ◽

Nanda Kumar Ghosh

Keyword(s):

Thermoelectric Properties ◽

First Principle ◽

Two Dimensional ◽

First Principle Calculations

We report the optical and thermoelectric properties of the two-dimensional Dirac material T-Silicene (TS) sheet and nanoribbons (NRs) by first-principle calculations. Both the optical and thermoelectric properties of TS can...

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The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

International Journal of Modern Physics B ◽

10.1142/s0217979217501703 ◽

2017 ◽

Vol 31 (23) ◽

pp. 1750170 ◽

Cited By ~ 4

Author(s):

Farida Hamioud ◽

A. A. Mubarak

Keyword(s):

Optical Properties ◽

Thermoelectric Properties ◽

Solar Heating ◽

Charge Carriers ◽

Standard Enthalpy Of Formation ◽

First Principle ◽

Shear Moduli ◽

Text Type ◽

Lattice Constants ◽

First Principle Calculations

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as [Formula: see text]-type doping alloys.

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