skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles calculations of lattice dynamics and thermodynamic properties for Yb 14MnSb 11

Abstract

Systematic first-principles calculations were performed to study the lattice dynamics of Yb 14MnSb 11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. Here, 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 0 K, 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 ~0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ~4 μ B. Lastly, as a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ~0.0006 J/mole-atom/K 2.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [2];  [3];  [1];  [1];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  3. California Inst. of Technology (CalTech), Pasadena, CA (United States); California State Polytechnic University, Pomona, CA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States); Univ. of California, Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1511159
Alternate Identifier(s):
OSTI ID: 1417781
Grant/Contract Number:  
FG02-07ER46417; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11. United States: N. p., 2018. Web. doi:10.1063/1.5013601.
Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, & Liu, Zi-Kui. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11. United States. https://doi.org/10.1063/1.5013601
Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. Tue . "First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11". United States. https://doi.org/10.1063/1.5013601. https://www.osti.gov/servlets/purl/1511159.
@article{osti_1511159,
title = {First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11},
author = {Wang, Yi and Hu, Yong-Jie and Firdosy, Samad A. and Star, Kurt E. and Fleurial, Jean-Pierre and Ravi, Vilupanur A. and Chen, Long-Qing and Shang, Shun-Li and Liu, Zi-Kui},
abstractNote = {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. Here, 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 0 K, 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 ~0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ~4 μB. Lastly, as a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ~0.0006 J/mole-atom/K2.},
doi = {10.1063/1.5013601},
url = {https://www.osti.gov/biblio/1511159}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 4,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Figures / Tables:

FIG.  1 FIG. 1: Crystal structure of Yb 14MnSb 11 viewed along the c axis of the tetragonal structure (plotted with VESTA). The big (cyan) balls represent the Yb atoms; the Mn atoms are hidden in the centers of the tetrahedral (MnSb 4 9-, purple) cornered by the Sb atoms (brown).

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


High Temperature Thermoelectric Properties of Yb 14 MnSb 11 Prepared from Reaction of MnSb with the Elements
journal, August 2015


Tuning Magnetism of [MnSb 4 ] 9– Cluster in Yb 14 MnSb 11 through Chemical Substitutions on Yb Sites: Appearance and Disappearance of Spin Reorientation
journal, September 2016


First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010


Structure, Heat Capacity, and High-Temperature Thermal Properties of Yb 14 Mn 1− x Al x Sb 11
journal, April 2009


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009


Lattice dynamics of vanadium: Inelastic x-ray scattering measurements
journal, July 2008


Complex thermoelectric materials
journal, February 2008


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009


Thermodynamics of the Ce γ α transition: Density-functional study
journal, September 2008


Elastic properties of the Zintl ferromagnet Yb 14 MnSb 11
journal, July 2012


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


First-principles lattice dynamics and heat capacity of BiFeO3
journal, June 2011


VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system
journal, February 2018


First-principles calculations of lattice dynamics and thermal properties of polar solids
journal, May 2016


Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb 14 MnSb 11
journal, August 2011


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


First-principles calculations and thermodynamic modeling of the Yb-Ni binary system
journal, December 2017


ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Thermodynamic and transport properties of single-crystal Yb 14 MnSb 11
journal, June 1999


Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004


Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa
journal, April 2000


Structure and Ferromagnetism of the Rare-Earth Zintl Compounds:  Yb 14 MnSb 11 and Yb 14 MnBi 11
journal, November 1998


Unusual Sb-Sb bonding in high temperature thermoelectric materials
journal, October 2008


C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014


Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


Phonon dispersion in the Ta-W system
journal, January 1985


A mixed-space approach to first-principles calculations of phonon frequencies for polar materials
journal, April 2010


First-principles study of several hypothetical silica framework structures
journal, September 1995


Lattice dynamics in the thermoelectric Zintl compound Yb 14 MnSb 11
journal, November 2011


A first-principles approach to finite temperature elastic constants
journal, May 2010


Thermal Expansion Studies of Selected High-Temperature Thermoelectric Materials
journal, March 2009


Observation of the spin Seebeck effect
journal, October 2008


Yb 14 MnSb 11 :  New High Efficiency Thermoelectric Material for Power Generation
journal, April 2006


YPHON: A package for calculating phonons of polar materials
journal, November 2014