scholarly journals Structural Transformation Pathways of Multiferroic BiFeO3 under High Pressures

2018 ◽  
Vol 122 (12) ◽  
pp. 6852-6857 ◽  
Author(s):  
Ye Wu ◽  
Xi Han ◽  
Haijun Huang
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Multiferroic Bifeo3 ◽  
Transformation Pathways

Structural transformation and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone under high pressures

2019 ◽  
Vol 1196 ◽  
pp. 691-698 ◽  
Author(s):  
Peng Ma ◽  
Jinpeng Wang ◽  
Diandian Zhai ◽  
Lina Hao ◽  
Congming Ma ◽  
...  
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Absorption Properties

scholarly journals Comparing crystal structures with symmetry and geometry

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
John C. Thomas ◽  
Anirudh Raju Natarajan ◽  
Anton Van der Ven
Keyword(s):  
Combinatorial Optimization ◽  
Crystal Structures ◽  
Structural Transformation ◽  
Infinite Number ◽  
First Principles ◽  
Materials Science ◽  
Crystal Symmetry ◽  
Similarity Metrics ◽  
Mapping Algorithm ◽  
Transformation Pathways

AbstractMeasuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically meaningful. Here we introduce both a geometry-based and a symmetry-adapted similarity metric to compare crystal structures. Using crystal symmetry and combinatorial optimization we describe an algorithm to arrive at the structural relationship that minimizes these similarity metrics across all possible maps between any pair of crystal structures. The approach makes it possible to (i) identify pairs of crystal structures that are identical, (ii) quantitatively measure the similarity between crystal structures, and (iii) find and rank structural transformation pathways between any pair of crystal structures. We discuss the advantages of using the symmetry-adapted cost metric over the geometric cost. Finally, we show that all known structural transformation pathways between common crystal structures are recovered with the mapping algorithm. The methodology presented in this study will be of value to efforts that seek to catalogue crystal structures, identify structural transformation pathways or prune large first-principles datasets used to parameterize on-lattice Hamiltonians.

Structural transformation of molecular nitrogen to a single-bonded atomic state at high pressures

2004 ◽  
Vol 121 (22) ◽  
pp. 11296 ◽  
Author(s):  
M. I. Eremets ◽  
A. G. Gavriliuk ◽  
N. R. Serebryanaya ◽  
I. A. Trojan ◽  
D. A. Dzivenko ◽  
...  
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Molecular Nitrogen ◽  
Atomic State

Structural transformation and vibrational properties ofBaO2at high pressures

2010 ◽  
Vol 82 (13) ◽  
Author(s):  
I. Efthimiopoulos ◽  
K. Kunc ◽  
S. Karmakar ◽  
K. Syassen ◽  
M. Hanfland ◽  
...  
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Vibrational Properties

Structural Transformation Pathways of Alkaline Earth Family Coordination Polymers Containing 3,3′,5,5′‐Biphenyl Tetracarboxylic Acid

2019 ◽  
Vol 14 (11) ◽  
pp. 1970-1976 ◽  
Author(s):  
Guo‐Dong Lu ◽  
Zhi‐Hui Zhang ◽  
Ya‐Yan Tong ◽  
Xiao‐Meng Liu ◽  
Xiao‐Fan Ma ◽  
...  
Keyword(s):  
Structural Transformation ◽  
Coordination Polymers ◽  
Alkaline Earth ◽  
Tetracarboxylic Acid ◽  
Transformation Pathways

Phase Transitions in Multiferroic BiFeO3

2006 ◽  
Vol 987 ◽  
Author(s):  
Alexander G. Gavriliuk ◽  
Viktor Struzhkin ◽  
Igor S. Lyubutin ◽  
Ivan A. Trojan ◽  
Michael Y. Hu ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Theoretical Consideration ◽  
Spin Crossover ◽  
High Pressures ◽  
Structural Transformations ◽  
Multiferroic Bifeo ◽  
Multiferroic Bifeo3 ◽  
Optical And Electronic Properties ◽  
Diamond Anvil

AbstractThe multiferroic BiFeO3 crystals were studied under high pressures up to 70 GPa created in diamond anvil cells. Electronic, magnetic and structural transformations were found in the region 40-55 GPa. Electronic transition with high-to-low spin crossover of Fe3+ ion, suppression of magnetism and metallization were carefully investigated and documented. All transitions are completely reversible. The proposed theoretical consideration explains some details of the high-pressure magnetic, optical and electronic properties.

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