scholarly journals Thermal conductivity of half-Heusler compounds from first-principles calculations

2011 ◽  
Vol 84 (10) ◽  
Author(s):  
Junichiro Shiomi ◽  
Keivan Esfarjani ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Heusler Compounds ◽  
First Principles Calculations

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Group Velocity ◽  
Phonon Lifetime ◽  
Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

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