scholarly journals The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Đorđe Dangić ◽  
Olle Hellman ◽  
Stephen Fahy ◽  
Ivana Savić
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Phase Transitions ◽  
Thermoelectric Materials ◽  
Ferroelectric Phase Transition ◽  
Lattice Thermal Conductivity ◽  
Ferroelectric Phase ◽  
Structural Phase ◽  
High Symmetry ◽  
Structural Phase Transitions

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.

Phase Transitions in Nanoscale Ferroelectric Structures

MRS Bulletin ◽  
2009 ◽  
Vol 34 (11) ◽  
pp. 832-837 ◽  
Author(s):  
S.K. Streiffer ◽  
D.D. Fong
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Ferroelectric Phase Transition ◽  
Recent Progress ◽  
Ferroelectric Phase ◽  
Model Systems ◽  
Materials Processing ◽  
Phase Transition Behavior ◽  
Great Progress ◽  
The Common

AbstractOver decades of effort, investigations of the intrinsic phase transition behavior of nanoscale ferroelectric structures have been greatly complicated by materials processing variations and by the common and uncontrolled occurrence of spacecharge, which interacts directly with the polarization and can obscure fundamental behavior. These challenges have largely been overcome, and great progress in understanding the details of this class of phase transitions has been made, largely based on advances in the growth of high-quality, epitaxial ferroelectric films and in the theory and simulation of ferroelectricity. Here we will discuss recent progress in understanding the ferroelectric phase transition in a particular class of model systems: nanoscale perovskite thin-film heterostructures. The outlook for ferroelectric technology based on these results is promising, and extensions to laterally confined nanostructures will be described.

X-ray diffraction and Raman study of DL-alanine at high pressure: revision of phase transitions

2012 ◽  
Vol 68 (4) ◽  
pp. 412-423 ◽  
Author(s):  
Nikolay A. Tumanov ◽  
Elena V. Boldyreva
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Structural Phase ◽  
Group Symmetry ◽  
Second Phase ◽  
Structural Phase Transitions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Raman Study

The effect of pressure on DL-alanine has been studied by X-ray powder diffraction (up to 8.3 GPa), single-crystal X-ray diffraction and Raman spectroscopy (up to ∼ 6 GPa). No structural phase transitions have been observed. At ∼ 1.5–2 GPa, cell parameters b and c become accidentally equal to each other, but the space-group symmetry does not change. There is no phase transition between 1.7 and 2.3 GPa, contrary to what has been reported earlier [Belo et al. (2010). Vibr. Spectrosc. 54, 107–111]. The presence of the second phase transition, which was claimed to appear within the pressure range from 6.0 to 7.3 GPa (Belo et al., 2010), is also argued. The changes in the Raman spectra have been shown to be continuous in all the pressure ranges studied.

scholarly journals Computer simulation of the structural phase transitions in thin ferroelectric films

2017 ◽  
Vol 07 (01) ◽  
pp. 1750004 ◽  
Author(s):  
O. G. Maksimova ◽  
A. V. Maksimov ◽  
O. S. Baruzdina
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Boundary Conditions ◽  
Order Parameter ◽  
Mixed Boundary ◽  
Structural Phase ◽  
Film Surface ◽  
Mixed Boundary Conditions ◽  
Structural Phase Transitions ◽  
Ferroelectric Films

The influence of free surface and depolarizing field on structural phase transitions in thin ferroelectric films from an ordered state to a disordered one is investigated. The dependences of the order parameter on the distance from the free film surface are calculated. It is shown that with the presence of the depolarizing field and in its absence, the effective thickness of the surface layer depends on the temperature. Nearby the phase transition point, the thickness increases indefinitely. Calculations considering depolarizing field showed that the phase transition points for the bulk ferroelectrics and the film under given boundary conditions coincide. Also shown that in the absence of depolarizing field with mixed boundary conditions, the film thickness does not affect the order parameter, and in presence of the field, this influence is observed.

scholarly journals NQR and DSC Studies on Structural Phase Transitions and Lattice Stability in Some Tetrabromozincate(II) Compounds A2ZnBr4

2002 ◽  
Vol 57 (6-7) ◽  
pp. 425-430 ◽  
Author(s):  
Keizo Horiuchi ◽  
Hideta Ishihara ◽  
Naoko Hatano ◽  
Syuntaroh Okamoto ◽  
Tohru Gushiken
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Temperature Dependence ◽  
Single Phase ◽  
Structural Phase ◽  
Lattice Stability ◽  
Structural Phase Transitions ◽  
Melting Points ◽  
Dsc Studies ◽  
Disorder Type

The temperature dependence of 81Br NQR frequencies in some tetrabromozincate(II) compounds, pyridinium tetrabromozincate(II) (pyH)2ZnBr4, 4-picolinium tetrabromozincate(II) (4- piH)2ZnBr4, 2,6-lutidinium tetrabromozincate(II) (2,6-luH)2ZnBr4 and guanidinium tetrabromozincate( II) (guH)2ZnBr4,weremeasured between 77Kand temperatureswhere signals faded out.All compounds exhibited four NQR signals over the whole temperature range investigated. Moreover, DSC was measured between about 130 K and melting points. (4-piH)2ZnBr4 and (guH)2ZnBr4 showed no structural phase transition, while (pyH)2ZnBr4 and (2,6-luH)2ZnBr4 showed a single phase transition. The values of transition entropies obtained suggest that these transitions are of the order-disorder type. The nature of these transitions and the lattice stability in the present compounds were discussed

scholarly journals Фазовая диаграмма и особенности поведения мягких мод в твердых растворах со структурой хантита TbFe-=SUB=-3-x-=/SUB=-Ga-=SUB=-x-=/SUB=-(BO_3)-=SUB=-4-=/SUB=-

2022 ◽  
Vol 130 (1) ◽  
pp. 84
Author(s):  
А.С. Крылов ◽  
А.Н. Втюрин ◽  
И.А. Гудим ◽  
И.В. Немцев ◽  
С.Н. Крылова
Keyword(s):  
Phase Transition ◽  
Phase Diagram ◽  
Phase Transitions ◽  
Raman Spectra ◽  
Solid Solutions ◽  
Structural Phase ◽  
Temperature Phase ◽  
Structural Phase Transitions ◽  
Soft Modes ◽  
Temperature Phase Diagram

The Raman spectra of four crystals of TbFe3-хGax (BO3) 4 solid solutions (x from 0 to 0.54) were studied in the temperature range from 8 to 350 K. The temperatures of structural phase transitions were determined. The observed spectral behavior is characteristic to condensation and restoration of soft modes. Soft modes are associated with a structural phase transition from the R32 phase to the P3121 phase. The Compositions-Temperature phase diagram was constructed

scholarly journals Observing a previously hidden structural-phase transition onset through heteroepitaxial cap response

2019 ◽  
Vol 116 (10) ◽  
pp. 4141-4146 ◽  
Author(s):  
Fanli Lan ◽  
Hongyan Chen ◽  
Hanxuan Lin ◽  
Yu Bai ◽  
Yang Yu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Second Order ◽  
Structural Phase Transitions ◽  
Lsmo Film ◽  
Precursor Phase ◽  
Micrometer Scale ◽  
Atomically Flat

Characterization of the onset of a phase transition is often challenging due to the fluctuations of the correlation length scales of the order parameters. This is especially true for second-order structural-phase transition due to minute changes involved in the relevant lattice constants. A classic example is the cubic-to-tetragonal second-order phase transition in SrTiO3(STO), which is so subtle that it is still unresolved. Here, we demonstrate an approach to resolve this issue by epitaxially grown rhombohedral La0.7Sr0.3MnO3(LSMO) thin films on the cubic STO (100) substrate. The shear strain induced nanotwinning waves in the LSMO film are extremely sensitive to the cubic-to-tetragonal structural-phase transitions of the STO substrate. Upon cooling from room temperature, the development of the nanotwinning waves is spatially inhomogeneous. Untwinned, atomically flat domains, ranging in size from 100 to 300 nm, start to appear randomly in the twinned phase between 265 and 175 K. At ∼139 K, the untwinned, atomically flat domains start to grow rapidly into micrometer scale and finally become dominant at ∼108 K. These results indicate that the low-temperature tetragonal precursor phase of STO has already nucleated at 265 K, significantly higher than the critical temperature of STO (∼105 K). Our work paves a pathway to visualize the onset stages of structural-phase transitions that are too subtle to be observed using direct-imaging methods.

scholarly journals Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
P. S. Whitfield ◽  
N. Herron ◽  
W. E. Guise ◽  
K. Page ◽  
Y. Q. Cheng ◽  
...  
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Structural Phase ◽  
Photovoltaic Performance ◽  
Orthorhombic Phase ◽  
Structural Phase Transitions ◽  
Lead Iodide ◽  
First Order ◽  
Hybrid Perovskite ◽  
The Impact

Abstract We have examined the crystal structures and structural phase transitions of the deuterated, partially deuterated and hydrogenous organic-inorganic hybrid perovskite methyl ammonium lead iodide (MAPbI3) using time-of-flight neutron and synchrotron X-ray powder diffraction. Near 330 K the high temperature cubic phases transformed to a body-centered tetragonal phase. The variation of the order parameter Q for this transition scaled with temperature T as Q ∼ (Tc−T)β, where Tc is the critical temperature and the exponent β was close to ¼, as predicted for a tricritical phase transition. However, we also observed coexistence of the cubic and tetragonal phases over a range of temperature in all cases, demonstrating that the phase transition was in fact first-order, although still very close to tricritical. Upon cooling further, all the tetragonal phases transformed into a low temperature orthorhombic phase around 160 K, again via a first-order phase transition. Based upon these results, we discuss the impact of the structural phase transitions upon photovoltaic performance of MAPbI3 based solar cells.

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