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Title: Anomalous temperature-induced volume contraction in GeTe

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 91; Journal Issue: 5; Journal ID: ISSN 1098-0121
American Physical Society
Country of Publication:
United States

Citation Formats

Chatterji, Tapan, Kumar, C. M. N., and Wdowik, Urszula D. Anomalous temperature-induced volume contraction in GeTe. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.054110.
Chatterji, Tapan, Kumar, C. M. N., & Wdowik, Urszula D. Anomalous temperature-induced volume contraction in GeTe. United States. doi:10.1103/PhysRevB.91.054110.
Chatterji, Tapan, Kumar, C. M. N., and Wdowik, Urszula D. 2015. "Anomalous temperature-induced volume contraction in GeTe". United States. doi:10.1103/PhysRevB.91.054110.
title = {Anomalous temperature-induced volume contraction in GeTe},
author = {Chatterji, Tapan and Kumar, C. M. N. and Wdowik, Urszula D.},
abstractNote = {},
doi = {10.1103/PhysRevB.91.054110},
journal = {Physical Review B},
number = 5,
volume = 91,
place = {United States},
year = 2015,
month = 2

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.91.054110

Citation Metrics:
Cited by: 8works
Citation information provided by
Web of Science

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  • Ice Ih displays several anomalous thermodynamic properties such as thermal contraction at low temperatures, an anomalous volume isotope effect (VIE) rendering the volume of D{sub 2}O ice greater than that of H{sub 2}O ice, and a pressure-induced transition to the high-density amorphous (HDA) phase. Furthermore, the anomalous VIE increases with temperature, despite its quantum-mechanical origin. Here, embedded-fragment ab initio second-order many-body perturbation (MP2) theory in the quasiharmonic approximation (QHA) is applied to the Gibbs energy of an infinite, proton-disordered crystal of ice Ih at wide ranges of temperatures and pressures. The quantum effect of nuclei moving in anharmonic potentials ismore » taken into account from first principles without any empirical or nonsystematic approximation to either the electronic or vibrational Hamiltonian. MP2 predicts quantitatively correctly the thermal contraction at low temperatures, which is confirmed to originate from the volume-contracting hydrogen-bond bending modes (acoustic phonons). It qualitatively reproduces (but underestimates) the thermal expansion at higher temperatures, caused by the volume-expanding hydrogen-bond stretching (and to a lesser extent librational) modes. The anomalous VIE is found to be the result of subtle cancellations among closely competing isotope effects on volume from all modes. Consequently, even ab initio MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets has difficulty reproducing this anomaly, yielding qualitatively varied predictions of the sign of the VIE depending on such computational details as the choice of the embedding field. However, the temperature growth of the anomalous VIE is reproduced robustly and is ascribed to the librational modes. These solid-state MP2 calculations, as well as MP2 Born–Oppenheimer molecular dynamics, find a volume collapse and a loss of symmetry and long-range order in ice Ih upon pressure loading of 2.35 GPa or higher. Concomitantly, rapid softening of acoustic phonons is observed starting around 2 GPa. They constitute a computational detection of a mechanical instability in ice Ih and the resulting pressure-induced amorphization to HDA.« less
  • Cited by 2
  • We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less
  • The authors have examined the effects of scandium replacing germanium on the structure, electrophysical parameters, and phase transitions in solid solutions based on germanium telluride in the GeTe-ScTe and GeTe-ScTe-PbTe systems. X-ray and dilatometric measurements on solid solutions based on GeTe in the GeTe-ScTe and GeTe-ScTe-PbTe systems show that ScTe dissolving in GeTe substantially reduces the rhombohedral distortion in the ..cap alpha.. phase and reduces the ..cap alpha.. ..-->.. ..beta.. transition temperature. Scandium monotelluride has a donor action in germanium telluride and reduces the hole concentration but increases the thermo-emf.