scholarly journals AMPLIMODES: a computer program for the symmetry-mode analysis of structural phase transitions

2007 ◽  
Vol 63 (a1) ◽  
pp. s263-s264
Author(s):  
D. Orobengoa ◽  
C. Capillas ◽  
M. I. Aroyo ◽  
J. M. Perez-Mato
Keyword(s):  
Phase Transitions ◽  
Computer Program ◽  
Structural Phase ◽  
Mode Analysis ◽  
Structural Phase Transitions ◽  
Symmetry Mode

Structural phase transitions and magnetic and spectroscopic properties of the double perovskites Sr2Co1−xMgxTeO6 (x = 0.1, 0.2 and 0.5)

2015 ◽  
Vol 44 (30) ◽  
pp. 13716-13734 ◽  
Author(s):  
B. Orayech ◽  
L. Ortega-San-Martín ◽  
I. Urcelay-Olabarria ◽  
L. Lezama ◽  
T. Rojo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Phase Transitions ◽  
Structural Phase ◽  
Spectroscopic Properties ◽  
Mode Analysis ◽  
Double Perovskites ◽  
Structural Phase Transitions ◽  
X Ray ◽  
Structural And Magnetic Properties ◽  
Symmetry Mode

Structural and magnetic properties of a series of double perovskites are investigated by X-ray and Neutron diffraction, EPR and magnetic susceptibility. The structural and phase-transitions analysis are done using symmetry mode-analysis approach.

AMPLIMODES: symmetry-mode analysis on the Bilbao Crystallographic Server

2009 ◽  
Vol 42 (5) ◽  
pp. 820-833 ◽  
Author(s):  
Danel Orobengoa ◽  
Cesar Capillas ◽  
Mois I. Aroyo ◽  
J. Manuel Perez-Mato
Keyword(s):  
Phase Transitions ◽  
Structural Phase ◽  
Mode Analysis ◽  
Higher Symmetry ◽  
Atomic Displacements ◽  
Driving Mechanisms ◽  
Distorted Structure ◽  
Symmetry Structure ◽  
Symmetry Mode ◽  
Low Symmetry

AMPLIMODESis a computer program available on the Bilbao Crystallographic Server that can perform a symmetry-mode analysis of any distorted structure of displacive type. The analysis consists in decomposing the symmetry-breaking distortion present in the distorted structure into contributions from different symmetry-adapted modes. Given the high- and the low-symmetry structures,AMPLIMODESdetermines the atomic displacements that relate them, defines a basis of symmetry-adapted modes, and calculates the amplitudes and polarization vectors of the distortion modes of different symmetry frozen in the structure. The program uses a mode parameterization that is as close as possible to the crystallographic conventions, expressing all quantities for the asymmetric unit of the low-symmetry structure. Distorted structures are often related to their higher-symmetry counterparts by temperature- and/or pressure-driven phase transitions, ferroic phase transitions being a particular example. The automatic symmetry-mode analysis performed byAMPLIMODEScan be very useful for establishing the driving mechanisms of such structural phase transitions or the fundamental instabilities at the origin of the distorted phases.

Phonons and magnons under the sequential structural phase transitions in La2NiO4

1991 ◽  
Vol 185-189 ◽  
pp. 895-896 ◽  
Author(s):  
S. Sugai ◽  
S. Hosoya ◽  
T. Kajitani ◽  
T. Fukuda ◽  
S. Onodera
Keyword(s):  
Phase Transitions ◽  
Structural Phase ◽  
Structural Phase Transitions

Structural phase transitions of LaScO3 from first principles

2021 ◽  
Vol 26 ◽  
pp. 102048
Author(s):  
Craig A.J. Fisher ◽  
Ayako Taguchi ◽  
Takafumi Ogawa ◽  
Akihide Kuwabara
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
Structural Phase Transitions

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.

Temperature-induced structural phase transitions in RERhSn (RE = Y, Gd-Tm, Lu)

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Simon Engelbert ◽  
Rolf-Dieter Hoffmann ◽  
Jutta Kösters ◽  
Steffen Klenner ◽  
Rainer Pöttgen
Keyword(s):  
Rare Earth ◽  
Phase Transitions ◽  
Driving Force ◽  
Room Temperature ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
X Ray

Abstract The structures of the equiatomic stannides RERhSn with the smaller rare earth elements Y, Gd-Tm and Lu were reinvestigated on the basis of temperature-dependent single crystal X-ray diffraction data. GdRhSn crystallizes with the aristotype ZrNiAl at 293 and 90 K. For RE = Y, Tb, Ho and Er the HP-CeRuSn type (approximant with space group R3m) is already formed at room temperature, while DyRhSn adopts the HP-CeRuSn type below 280 K. TmRhSn and LuRhSn show incommensurate modulated variants with superspace groups P31m(1/3; 1/3; γ) 000 (No. 157.1.23.1) (γ = 3/8 for TmRhSn and γ = 2/5 for LuRhSn). The driving force for superstructure formation (modulation) is a strengthening of Rh–Sn bonding. The modulation is expressed in a 119Sn Mössbauer spectrum of DyRhSn at 78 K through line broadening.

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