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Journal article
First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11
Journal of applied physics, v 123(4), 045102
28 Jan 2018
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0K, the electronic density of states showed the typical feature of a p-type semiconductor-a small amount of unoccupied electronic states exclusively made of the major spin by a range of similar to 0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of similar to 4 mu(B). As a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of similar to 0.0006 J/mole-atom/K-2. Published by AIP Publishing.
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Details
- Title
- First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11
- Creators
- Yi Wang - Pennsylvania State UniversityYong-Jie Hu - Pennsylvania State UniversitySamad A. Firdosy - Jet Propulsion LaboratoryKurt E. Star - Jet Propulsion LaboratoryJean-Pierre Fleurial - Jet Propulsion LaboratoryVilupanur A. Ravi - Jet Propulsion LaboratoryLong-Qing Chen - Pennsylvania State UniversityShun-Li Shang - Pennsylvania State UniversityZi-Kui Liu - Pennsylvania State UniversityUniv. of California, Berkeley, CA (United States)
- Publication Details
- Journal of applied physics, v 123(4), 045102
- Publisher
- AIP Publishing
- Number of pages
- 10
- Grant note
- DE-FG02-07ER46417 / U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; United States Department of Energy (DOE) ACI-1053575 / NSF; National Science Foundation (NSF) DMR-1310289; CHE-1230924 / National Science Foundation (NSF); National Research Foundation of Korea DE-AC02-05CH11231 / Office of Science of the U.S. Department of Energy; United States Department of Energy (DOE) National Aeronautics and Space Administration; National Aeronautics & Space Administration (NASA)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000423875800042
- Scopus ID
- 2-s2.0-85041235645
- Other Identifier
- 991021931905404721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Physics, Applied