Results 1 to 10 of about 3,679,648 (369)

Predicting the Volumes of Crystals [PDF]

Comput. Mater. Sci. 146, 184-192 (2018), 2017
New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic structure calculations, both of which usually require a reasonable guess of the lattice parameters.
Chu, Iek-Heng, Han, Daehui, Jain, Anubhav, Ong, Shyue Ping, Roychowdhury, Sayan   +4 more
arxiv   +5 more sources

Demazure structure inside Kirillov-Reshetikhin crystals [PDF]

J.Algebra309:386-404,2007, 2006
The conjecturally perfect Kirillov-Reshetikhin (KR) crystals are known to be isomorphic as classical crystals to certain Demazure subcrystals of crystal graphs of irreducible highest weight modules over affine algebras. Under some assumptions we show that the classical isomorphism from the Demazure crystal to the KR crystal, sends zero arrows to zero ...
Anne Schilling, Chari, Chari, Chari, Chari, Fourier, Fourier, Ghislain Fourier, Hatayama, Hatayama, Jing, Kac, Kang, Kang, Kang, Kashiwara, Kashiwara, Kashiwara, Kashiwara, Koga, Kumar, Littelmann, Mark Shimozono, Mathieu, Naito, Okado, Shimozono, Sternberg   +27 more
arxiv   +5 more sources

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction [PDF]

arXiv
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more difficult and important task of fine-grained crystal structure prediction from PXRD remains unaddressed.
Lai Q, Xu F, Yao L, Gao Z, Liu S, Wang H, Lu S, He D, Wang L, Zhang L, Wang C, Ke G.   +11 more
arxiv   +2 more sources

Wumuite (KAl_0.33W_2.67O₉) – a new mineral with an HTB-type structure from the Panzhihua–Xichang region in China [PDF]

European Journal of Mineralogy, 2020
Wumuite, ideally KAl0.33W2.67O9, is a new mineral species found in the Neoproterozoic Sinian light-weathered biotite–quartz monzonite in the southern part of the Panzhihua–Xichang region (Nanyang village: 26∘46′8.21′′ N, 101∘27′13.86′′ E ...
Y. Xue, Y. Xue, G. Li, Y. Xie
doaj   +1 more source

Carbon Nanotubes Blended Nematic Liquid Crystal for Display and Electro-Optical Applications

Electronic Materials, 2021
In this paper, we investigate a commercial nematic liquid crystal (LC) mixture namely E7 dispersed with small concentrations of multi-walled carbon nanotubes (MWCNTs).
Bhupendra Pratap Singh, Samiksha Sikarwar, Kamal Kumar Pandey, Rajiv Manohar, Michael Depriester, Dharmendra Pratap Singh   +5 more
doaj   +1 more source

Liguowuite, WO₃, a new member of the A-site vacant perovskite type minerals from the Panzhihua–Xichang region, China [PDF]

European Journal of Mineralogy, 2022
A new member of the non-stoichiometric perovskite group mineral species, liguowuite, ideally WO3, has been found in the Neoproterozoic Sinian biotite-quartz monzonite in the southern part of the Panzhihua–Xichang region (Nanyang village: 26∘46′8.21′′ N ...
Y. Xue, Y. Xue, N. Sun, H. He, H. He, A. Chen, Y. Yang, Y. Yang   +7 more
doaj   +1 more source

Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters [PDF]

, 2020
Understanding polymer crystallization is important for polyethylene-like materials. A small fraction of monomers with functional groups within the polyethylene chain can act as crystallization “defects”.
Haider, Tobias, Lieberwirth, Ingo, Mars, Julian, Mezger, Markus, O’Duill, Miriam L., Suraeva, Oksana, Wurm, Frederik R.   +6 more
core   +2 more sources

Uncovering a Vital Band Gap Mechanism of Pnictides

Advanced Science, 2022
Pnictides are superior infrared (IR) nonlinear optical (NLO) material candidates, but the exploration of NLO pnictides is still tardy due to lack of rational material design strategies.
Jindong Chen, Qingchen Wu, Haotian Tian, Xiaotian Jiang, Feng Xu, Xin Zhao, Zheshuai Lin, Min Luo, Ning Ye   +8 more
doaj   +1 more source

Phonon and crystal field excitations in geometrically frustrated rare earth titanates [PDF]

, 2008
The phonon and crystal field excitations in several rare earth titanate pyrochlores are investigated. Magnetic measurements on single crystals of Gd2Ti2O7, Tb2Ti2O7, Dy2Ti2O7 and Ho2Ti2O7 are used for characterization, while Raman spectroscopy and ...
Berthet, P., Dhalenne, G., Donker, M. C., Fausti, D., Handayani, I. P., Lummen, T. T. A., Revcolevschi, A., van Loosdrecht, P. H. M.   +7 more
core   +11 more sources

(2-Hydroxyphenyl)(4,2′:4′,4′′-terpyridin-6′-yl)methanone

IUCrData, 2020
The title compound, C22H15N3O2, can be described as a ketone with a phenol substituent and a terpyridine ligand coordinated to the carbonyl group. The three six-membered rings of the terpyridine ligand are not coplanar.
S. Devika, Noor Shahina Begum, Kiran B. Manjappa, Ding-Yah Yang   +3 more
doaj   +1 more source