scholarly journals Local Symmetry Breaking in the High Temperature Regime of SnTe

2014 ◽  
Vol 70 (a1) ◽  
pp. C857-C857
Author(s):  
Kevin Knox ◽  
Emil Bozin ◽  
Christos Malliakas ◽  
Mercouri Kanatzidis ◽  
Simon Billinge

The term emphanisis [1] has been coined to define the appearance of local off-centering displacements of ions from a high-symmetry ground state on warming, as recently discovered in PbTe [2]. Such a phenomenon is unusual because, in the canonical view of structural transformations, a low-symmetry ground state evolves into a higher symmetry state on warming. Although it is not uncommon for remnants of a low-symmetry phase to appear as spatial fluctuations at high temperature, the emergence of a locally broken symmetry state from a high symmetry ground state is quite rare. Emphanisis may be behind some long-known, but poorly understood anomalies seen in the lead chalcogenides. However, the origin and nature of emphanisis are still the subject of controversy. Several explanations for emphanisis have been suggested, including a simple response to an underlying anharmonic potential [3], a dynamic ferroelectric-like off-centering [2], and a temperature-dependent competition between ionicity and covalency [1], but an understanding remains elusive. In this talk I will report on atomic pair distribution function (PDF) measurements of the lead-free compound SnTe, which is isostructural to PbTe at high T but with a ferroelectric phase below Tc ~ 100K. Our data show that SnTe also exhibits an emphanitic response, but with an onset temperature well above Tc and a symmetry that is distinct from that of the ferroelectric phase. Taken together these results suggests that the emphanitic and ferroelectric responses are quite distinct.

2016 ◽  
Vol 45 (14) ◽  
pp. 3811-3827 ◽  
Author(s):  
Ping-Ping Shi ◽  
Yuan-Yuan Tang ◽  
Peng-Fei Li ◽  
Wei-Qiang Liao ◽  
Zhong-Xia Wang ◽  
...  

Symmetry breaking occurs between the high-temperature, high-symmetry paraelectric phase and the low-temperature, low-symmetry ferroelectric phase along with a reduction in the number of symmetry elements, obeying the Curie symmetry principle and relating to the ferroelectricity.


1996 ◽  
Vol 10 (17) ◽  
pp. 831-838
Author(s):  
ZHILIANG CAO ◽  
XUEPING YU ◽  
JIBING XIANG ◽  
PEIZHU DING ◽  
RUSHAN HAN

The geometric structures of C 60, C 116 and C 120 in their ground states are obtained by tight-binding dynamic molecular simulation (TBMD). We find that the ground state of C 60 has high symmetry, Ih, but C 116 and C 120 have low symmetry, D2h. The energy bands and vibrational modes of C 116 and C 120 are complex compared with C 60. Some of them can be easily recognized as C 60 derived and are no longer degenerate but very close, and others are produced by the interaction and relative movement between two C 58 or two C 60.


Author(s):  
C. M. Sung ◽  
D. B. Williams

Researchers have tended to use high symmetry zone axes (e.g. <111> <114>) for High Order Laue Zone (HOLZ) line analysis since Jones et al reported the origin of HOLZ lines and described some of their applications. But it is not always easy to find HOLZ lines from a specific high symmetry zone axis during microscope operation, especially from second phases on a scale of tens of nanometers. Therefore it would be very convenient if we can use HOLZ lines from low symmetry zone axes and simulate these patterns in order to measure lattice parameter changes through HOLZ line shifts. HOLZ patterns of high index low symmetry zone axes are shown in Fig. 1, which were obtained from pure Al at -186°C using a double tilt cooling holder. Their corresponding simulated HOLZ line patterns are shown along with ten other low symmetry orientations in Fig. 2. The simulations were based upon kinematical diffraction conditions.


2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Đorđe Dangić ◽  
Olle Hellman ◽  
Stephen Fahy ◽  
Ivana Savić

AbstractThe proximity to structural phase transitions in IV-VI thermoelectric materials is one of the main reasons for their large phonon anharmonicity and intrinsically low lattice thermal conductivity κ. However, the κ of GeTe increases at the ferroelectric phase transition near 700 K. Using first-principles calculations with the temperature dependent effective potential method, we show that this rise in κ is the consequence of negative thermal expansion in the rhombohedral phase and increase in the phonon lifetimes in the high-symmetry phase. Strong anharmonicity near the phase transition induces non-Lorentzian shapes of the phonon power spectra. To account for these effects, we implement a method of calculating κ based on the Green-Kubo approach and find that the Boltzmann transport equation underestimates κ near the phase transition. Our findings elucidate the influence of structural phase transitions on κ and provide guidance for design of better thermoelectric materials.


2005 ◽  
Vol 220 (12/2005) ◽  
Author(s):  
Thomas Proffen ◽  
Katharine L. Page ◽  
Sylvia E. McLain ◽  
Bjørn Clausen ◽  
Timothy W. Darling ◽  
...  

1998 ◽  
Vol 54 (6) ◽  
pp. 750-765 ◽  
Author(s):  
S. Teslic ◽  
T. Egami

The atomic structure of lead zirconate, PbZrO3 (PZ), was studied using Rietveld refinement and atomic pair distribution function analysis of pulsed neutron powder diffraction data for the antiferroelectric, intermediate and paraelectric phases. The symmetry of PZ at T = 20 K in the antiferroelectric phase was determined to be Pbam. The structure was characterized by distortions of the ZrO6 octahedra which are smaller than in previous studies. Locally correlated displacements of Pb in the c direction develop with increasing temperature. The average magnitude was 0.06 Å at room temperature, 0.14 Å at T = 473 K and 0.20 Å in the intermediate phase at T = 508 K. The intermediate phase was characterized by in-plane antiferroelectric Pb displacements which produce 1\over 2{110} superlattice diffraction peaks. Above 473 K the local structure of PZ remains largely unchanged, in spite of the transitions in the long-range order from the antiferroelectric to the intermediate and to the paraelectric phases.


2011 ◽  
Vol 84 (13) ◽  
Author(s):  
Christopher L. Farrow ◽  
Margaret Shaw ◽  
Hyunjeong Kim ◽  
Pavol Juhás ◽  
Simon J. L. Billinge

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