scholarly journals Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods

2018 ◽  
Vol 122 (43) ◽  
pp. 24949-24957 ◽  
Author(s):  
Mikhail S. Kuklin ◽  
Antti J. Karttunen
Keyword(s):  
Crystal Structure ◽  
Transition Metal ◽  
Metal Oxides ◽  
Evolutionary Algorithm ◽  
Transition Metal Oxides ◽  
Structure Prediction ◽  
Magnetic Transition ◽  
Crystal Structure Prediction ◽  
Dft Methods

scholarly journals Descriptor-based crystal structure prediction of magnetic transition metals: Orbital-spin occupancy rule

AIP Advances ◽  
2018 ◽  
Vol 8 (6) ◽  
pp. 065020 ◽  
Author(s):  
Taewon Jin ◽  
Hyo Seok Ji ◽  
Young Joo Lee ◽  
Joo Young Kim ◽  
S. K. Kwon ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Transition Metals ◽  
Structure Prediction ◽  
Magnetic Transition ◽  
Crystal Structure Prediction ◽  
Orbital Spin

scholarly journals COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Xiangyang Liu ◽  
Haiyang Niu ◽  
Artem R. Oganov
Keyword(s):  
Crystal Structure ◽  
Complex Systems ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Structural Information ◽  
Ternary Systems ◽  
Prediction Algorithm ◽  
Crystal Structure Prediction ◽  
Fixed Composition ◽  
Efficiency And Reliability

AbstractCrystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the explosive increase of the size of the chemical and configurational space. Numerous novel materials with a series of unique characteristics are expected to be found in this virgin territory while new algorithms to predict crystal structures in complex systems are urgently called for. Inspired by co-evolution in biology, here we propose a co-evolutionary algorithm, which we name COPEX, and which is based on the well-known evolutionary algorithm USPEX. Within this proposed algorithm, a few USPEX calculations for ternary systems and multiple for energetically-favored pseudobinary or fixed-composition systems are carried out in parallel, and co-evolution is achieved by sharing structural information on the fittest individuals among different USPEX sub-processes during the joint evolution. We have applied the algorithm to W–Cr–B, Mg–Si–O, and Hf–Ta–C, three very different systems, and many ternary compounds have been identified. Our results clearly demonstrate that the COPEX algorithm combines efficiency and reliability even for complex systems.

scholarly journals Evolutionary Algorithm‐based Crystal Structure Prediction for Gold(I) Fluoride

ChemPhysChem ◽  
2020 ◽  
Vol 21 (8) ◽  
pp. 802-808
Author(s):  
Kim Eklund ◽  
Mikhail S. Kuklin ◽  
Florian Kraus ◽  
Antti J. Karttunen
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

2016 ◽  
Vol 199 ◽  
pp. 178-179 ◽  
Author(s):  
Zackary Falls ◽  
David C. Lonie ◽  
Patrick Avery ◽  
Andrew Shamp ◽  
Eva Zurek
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Open Source ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

2020 ◽  
Author(s):  
Zackary Falls ◽  
Patrick Avery ◽  
Xiaoyu Wang ◽  
Katerina P. Hilleke ◽  
Eva Zurek
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals Screening and characterization of ternary oxides for high temperature carbon capture

2018 ◽  
Author(s):  
Michael Gaultois ◽  
Matthew T Dunstan ◽  
Adam W Bateson ◽  
Martin Chan ◽  
Clare P Grey
Keyword(s):  
Crystal Structure ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Carbon Capture ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Absorption Capacity ◽  
Ternary Metal

<div>This work describes the experimental characterisation and CO<sub>2</sub> sorption properties of several new ternary transition metal oxides predicted by high-throughput DFT screening. One material reported here, Li<sub>5</sub>SbO<sub>5</sub>, displays reversible CO<sub>2</sub> sorption, and maintains ~72% of its theoretical capacity out to 25 cycles. <br></div><div>The results in this work are used to discuss major influences on CO<sub>2</sub> absorption capacity and rate, including the role of the crystal structure, the transition metal, the alkali or alkaline earth metal, and the competing roles of thermodynamics and kinetics. </div><div>Notably, this work shows the extent and rate to which ternary metal oxides carbonate is driven primarily by the identity of the alkali or alkaline earth ion and the nature of the crystal structure, whereas the identity of the transition ion carries little influence in the systems studied here.</div>

Combinatorial Investigation of Spintronic Materials

MRS Bulletin ◽  
2003 ◽  
Vol 28 (10) ◽  
pp. 734-739 ◽  
Author(s):  
Y. Matsumoto ◽  
H. Koinuma ◽  
T. Hasegawa ◽  
I. Takeuchi ◽  
F. Tsui ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Room Temperature ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Magnetic Transition ◽  
Heusler Alloys ◽  
Oxide Systems ◽  
Diluted Magnetic

AbstractHigh-throughput synthesis and characterization techniques have been effective in discovering new materials and performing rapid mapping of phase diagrams. The application of the combinatorial strategy to explore doped transition-metal oxides has led to the discovery of a transparent room-temperature ferromagnetic oxide in Co-doped anatase TiO2. The discovery has triggered a wave of studies into other metal oxide systems in pursuit of diluted magnetic semiconductors. In this article, we describe recent combinatorial studies of magnetic transition-metal oxides, germanium-based magnetic semiconductors, and Heusler alloys.

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