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Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases
2016
Crystals
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The second moment provides access to volume variations of the unit cell and of the atomic coordination polyhedra. ...
Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (TCP) phases as obtained from density-functional theory (DFT) calculations. ...
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/cryst6020018
fatcat:gk3dx42tyrh77aivlkziqmzllm
Magnetic properties of undoped Cu2O fine powders with magnetic impurities and/or cation vacancies
2009
Journal of Physics: Condensed Matter
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Calculations by the density functional theory (DFT) reveal that cation vacancies in the Cu2O lattice are one of the possible causes of induced magnetic moments. ...
These samples include nanospheres 200 nm in diameter, octahedra of size 1 micron, and polyhedra of size 800 nm. They exhibit a wide spectrum of magnetic properties. ...
(Note: For Fe, calculated using the bulk value of magnetic moments for the impurities b Value calculated using the atomic value. ...
doi:10.1088/0953-8984/21/14/145601
pmid:21825343
fatcat:4kt3r5zqgfcqbmzwhsvitnuet4
Distributed curvature and stability of fullerenes
2015
Physical Chemistry, Chemical Physics - PCCP
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Combinatorial measures of curvature can be used to distinguish stable from unstable fullerenes, and fullerenes from the mass of cubic polyhedral cages. ...
If the adjacency matrix has eigenvalues {λ }, then the q3th spectral moment, defined by and All moments of the standard curvatureare therefore determined by the Hückel spectrum of the fullerene, e.g. ...
The columns show n, the number of vertices and at each n, N(iso), the number of combinatorially distinct cubic polyhedra; N(PCC), the number of combinatorially distinct PCC cubic polyhedra, and %PCC, the ...
doi:10.1039/c5cp03643g
pmid:26283188
fatcat:flrpd76xbvb3thgwiy465txoum
d5-off-centering induced ferroelectric and magnetoelectric correlations in trirutile-Fe2TeO6
[article]
2021
arXiv
pre-print
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The origin of ferroelectricity (FE) is associated with both lattice and asymmetric electron density distribution around the ion cores. ...
Hence the rare existence of ferroelectricity and magnetoelectric coupling by d5 ion is presented in FTO. ...
The Fe moment at 3 K is obtained as ~ 4.35 µ B, which is ~13% lower than the Fe 3+ moment in high spin (5/2) state. ...
arXiv:2011.08017v4
fatcat:7p6ditnhuzed7dqqfl2qhb5npa
Page 76 of None Vol. 119, Issue 1
[page]
1960
None
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contribution from the electronic quadrupole moment of the other polyhedra. ...
Each of these polyhedra has a center of sym- metry and contains two conduction electrons, and therefore it has zero over-all charge and zero dipole moment, but a finite quadrupole moment. ...
An exact general remeshing scheme applied to physically conservative voxelization
2015
Journal of Computational Physics
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We employ a simplicial decomposition to calculate moment integrals up to quadratic order over the resulting intersection domain. ...
At the core of our method is an algorithm for intersecting two convex polyhedra by successively clipping one against the faces of the other. ...
Powell was supported in this work by the Fletcher Jones Foundation Fellowship of the Stanford Graduate Fellowship Program. This work was also supported in part by the U.S. ...
doi:10.1016/j.jcp.2015.05.022
fatcat:bz2jxkrgerfujo55nxqxwhu22i
Page 364 of Astronomy and Astrophysics Vol. 283, Issue 2
[page]
1994
Astronomy and Astrophysics
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In Ta- ble | we present such a listing of first-order moments, together with the second-order moment of the volume of the cell, as was ...
From their work an enumeration of analytically calculated first-order moments of a 3-D Poisson-Voronoi tessellation with a nucleus intensity (number density) p can be assembled easily. ...
Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method
2019
Physical review B
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We report a study of the atomic structure of the multiferroic material bismuth ferrite BiFeO 3 using neutron total scattering measurements coupled with analysis using the Reverse Monte Carlo method. ...
"Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method. ...
J.D. is grateful to the China Scholarship Council and Queen Mary University of London for financial support. ...
doi:10.1103/physrevb.100.104111
fatcat:phyo362gxncihm5iem4aubmmvu
Inverse pressure-induced Mott transition in TiPO4
2019
Physical review B
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Remarkably, our calculations show that in the high-pressure phase V, these features reappear, leading to an antiferromagnetic Mott insulating phase, with robust local moments. ...
In this work, we characterize the electronic structure and other physical properties of these phases by means of ab initio calculations and investigate the structural transition. ...
Our calculations indicate that close to the collapse of phase III, the local magnetic moment is effectively zero. ...
doi:10.1103/physrevb.99.245132
fatcat:4hdrogagezggljc6nhnuqr2ska
Towards a unification of independent particle and collective models
2020
HNPS Proceedings
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A unification of Independent Particle and Collective Models is proposed via the Isomorphic Shell Model. ...
Through this model, based on fundamental properties of fermions, an average shape for each nucleus is derived which simultaneously reproduces independent particle and collective properties. 20Ne is taken ...
Calculations. ...
doi:10.12681/hnps.2526
fatcat:dcnjzmpryzd7dmef6jdhjbe6ly
Short- and Intermediate-Range Structure and Dynamics of Fe-Ni-C Liquid Under Compression
2019
Frontiers in Earth Science
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increase of the number of polyhedra that share 3 atoms with each other. ...
The shortrange structure is manifested by the coordination number (CN) of Fe/Ni-Fe/Ni being around 12, indicative of a nearly close-packed structure in the pressure range, and the CN of C-Fe/Ni gradual ...
AUTHOR CONTRIBUTIONS
ACKNOWLEDGMENTS We thank the two reviewers for helpful comments. ...
doi:10.3389/feart.2019.00258
fatcat:5ytogep5uvdz5db2owz7f6wqzi
First moments of a polyhedron clipped by a paraboloid
[article]
2022
arXiv
pre-print
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The results of these tests show that we are able to provide robust machine-accurate estimates of the first moments at a computational cost that is within one order of magnitude of that of state-of-the-art ...
We provide closed-form expressions for the first moments (i.e., the volume and volume-weighted centroid) of a polyhedron clipped by a paraboloid, that is, of a polyhedron intersected with the subset of ...
The views and conclusions contained herein are those of the authors only and should not be interpreted as representing those of ONR, the U.S. Navy or the U.S. Government. ...
arXiv:2210.07772v1
fatcat:rb7uqdx4f5hmrp4ggw6kitx2tq
Extended Configurational Polyhedra Based on Graph Representation for Crystalline Solids
[article]
2017
arXiv
pre-print
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The conventional approach to find such set of structure typically employs configurational polyhedra (CP) on configuration space based on GIM description, whose vertices can always be candidates to exhibit ...
structures on the same dimensional configuration space with the same set of figures composed of underlying lattice points, which therefore has significant advantage over the conventional approach. ...
calculate graph energy for linear combination of the same set of A above. ...
arXiv:1701.03257v1
fatcat:2ssfjmvn4zdizcekhzdyq5wrpi
Frank–Kasper polyhedra, disclination nets and basic magnetism in Nd3(Fe,Ti)29and Nd3(Fe,Ti)29Nxintermetallics
2003
Journal of Physics: Condensed Matter
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For comparison, WS cells were calculated for the 12-, 13-and 14-fold Frank-Kasper-like polyhedra of 1:12 and 2:17 types of structure. ...
The successful prediction of Fe-site magnetic moments, of EMD and of M s from the comparative study of Frank-Kasperlike environments shows that this approach can provide adequate guidance in the search ...
Acknowledgments The experiment at the ISIS neutron spallation source was supported by the European Union through its Training and Mobility of Researchers Programme for Large Scale Facilities. ...
doi:10.1088/0953-8984/15/46/013
fatcat:mddrkjyhmzchhlenov3wcwxhim
Preparation and crystal structure of [enH2]0.5[Ho(HPO4)(SO4)(H2O)] (en; ethylenediamine)
2010
Journal of the Ceramic Society of Japan
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The crystal structure is similar to that of [enH2]0.5[Ce(HPO4)(SO4)(H2O)] which had a layered structure built up by Ce centered polyhedra and HPO4 and SO4 tetrahedra, and the diprotonated ethylenediamine ...
The unit cell volumes of these compounds decrease by lanthanide contraction. The compounds of R except La, Sm and Eu exhibited the Curie-Weiss paramagnetic behavior. ...
The effective magnetic moments are agreement with the calculated magnetic moments. ...
doi:10.2109/jcersj2.118.236
fatcat:u5tineos2zg5hlec3p22iuofli
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