Results 21 to 30 of about 49,790 (296)

Rietveld refinement of the mixed boracite Fe1.59Zn1.41B7O13Br

Acta Crystallographica Section E, 2009
The structural characterization of the new iron–zinc heptaborate bromide with composition Fe1.59Zn1.41B7O13Br, prepared by chemical transport is reported.
Sandra Ulloa-Godínez, Ivonne Rosales, Lauro Bucio, Mario H. Farías, Jorge Campa-Molina   +4 more
doaj   +1 more source

On the nodal structure of single-particle approximation based atomic wave functions [PDF]

, 2008
The nodal structures of atomic wave functions based on a product of spatial orbitals, namely, restricted, unrestricted, and generalized valence bond wave functions, are shown to be equivalent.
Bressanini D., Morosi G.
core   +1 more source

Methanation of CO over Ni catalyst: A theoretical study [PDF]

, 1977
Theoretical methods (generalized valence‐bond calculations) were used to examine the bond energies and geometries of numerous species chemisorbed onto Ni clusters representing Ni surface.
Goddard, William A., III, Melius, Carl F., Rappé, Anthony K., Upton, Thomas H., Walch, Stephen P.   +4 more
core   +1 more source

Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction

New Journal of Physics, 2015
The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α -quartz are calculated using a variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal ...
Hildur Gudmundsdóttir, Elvar Ö Jónsson, Hannes Jónsson   +2 more
doaj   +1 more source

Emerging Two-Dimensional Gauge Theories in Rydberg Configurable Arrays

Physical Review X, 2020
Solving strongly coupled gauge theories in two or three spatial dimensions is of fundamental importance in several areas of physics ranging from high-energy physics to condensed matter.
Alessio Celi, Benoît Vermersch, Oscar Viyuela, Hannes Pichler, Mikhail D. Lukin, Peter Zoller   +5 more
doaj   +1 more source

Monte Carlo Simulations of Interacting Anyon Chains [PDF]

, 2010
A generalized version of the valence-bond Monte Carlo method is used to study ground state properties of the 1+1 dimensional quantum $Q$-state Potts models.
Alet, Andrews, Chhajlany, Feiguin, Hoyos, Huan Tran, Huse, Jacobsen, Kitaev, Liang, Martin, N.E. Bonesteel, Nayak, Rumer, Sandvik, Temperley, Yang, Yang   +17 more
core   +1 more source

Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach [PDF]

Progress in Physics of Applied Materials
In the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the
Abbas FarhadiKoutenaei, Marwa Ali Mahdi, Ali Bahari, Ali Al-Jelif   +3 more
doaj   +1 more source

Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation [PDF]

, 1978
Using ab initio quantum chemical methods (generalized valence bond), we examine (i) the electronic states of Si (111) and GaAs (110) surface, (ii) the relaxation of the Si (111) surface, (iii) the reconstruction of the GaAs surface, (iv) the initial ...
Barton, John J., Goddard, William A., III, McGill, T. C., Redondo, Antonio   +3 more
core   +1 more source

Diverging scaling with converging multisite entanglement in odd and even quantum Heisenberg ladders

New Journal of Physics, 2016
We investigate finite-size scaling of genuine multisite entanglement in the ground state of quantum spin-1/2 Heisenberg ladders. We obtain the ground states of odd- and even-legged Heisenberg ladder Hamiltonians and compute genuine multisite entanglement,
Sudipto Singha Roy, Himadri Shekhar Dhar, Debraj Rakshit, Aditi Sen(De), Ujjwal Sen   +4 more
doaj   +1 more source

SU(4) Spin-Orbital Two-Leg Ladder, Square and Triangle Lattices [PDF]

, 2002
Based on the generalized valence bond picture, a Schwinger boson mean field theory is applied to the symmetric SU(4) spin-orbital systems. For a two-leg SU(4) ladder, the ground state is a spin-orbital liquid with a finite energy gap, in good agreement ...
A. Auerbach, B. Frischmuth, B. Sutherland, C. Castellani, C. Itoi, D.P. Arovas, D.P. Arovas, E. Zasinas, F. Reynaud, G.M. Zhang, I. Affleck, I. Kugel, M. van den Bossche, M. van den Bossche, P. Azaria, P.W. Anderson, S. Ishihara, S. Liang, S. Liang, S.K. Pati, S.Q. Shen, S.Q. Shen, S.Q. Shen, Shun-Qing Shen, W. Zheng, Y. Tokura, Y.Q. Li   +26 more
core   +2 more sources