Tandem Electrostatic Effect from the First to the Third Aglycon in the Trimeric RNA Owing to the Nearest-Neighbor Interaction

2003 ◽  
Vol 125 (8) ◽  
pp. 2094-2100 ◽  
Author(s):  
P. Acharya ◽  
S. Acharya ◽  
A. Földesi ◽  
J. Chattopadhyaya
Keyword(s):  
Nearest Neighbor ◽  
Neighbor Interaction ◽  
The Third ◽  
Electrostatic Effect

Oxygen vacancy migration in CSZ using density functional theory

2008 ◽  
Vol 1122 ◽  
Author(s):  
Byeong-Eon Lee ◽  
Dae-Hee Kim ◽  
Yeong-Cheol Kim
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Nearest Neighbor ◽  
Functional Theory ◽  
The Third ◽  
Vacancy Migration ◽  
Neighbor Site ◽  
Formation Energies

AbstractWe studied oxygen migration in calcia-stabilized cubic zirconia (CSZ) using density functional theory. A Ca atom was substituted for a Zr atom in a 2×2×2 ZrO2 cubic supercell, and an oxygen vacancy was produced to satisfy the charge neutrality condition. We found that the formation energies of an oxygen vacancy, as a function of its location with respect to the Ca atom, were varied. The relative formation energies of the oxygen vacancies located at the first-, second-, third-, and fourth-nearest-neighbors were 0.0, −0.07, 0.19, and 0.19 eV, respectively. Therefore, the oxygen vacancy located at the second-nearest-neighbor site of the Ca atom was the most favorable, the oxygen vacancy located at the first-nearest-neighbor site was the second most favorable, and the oxygen vacancies at the third- and fourth-nearest-neighbor sites were the least favorable. We also calculated the energy barriers for the oxygen vacancy migration between oxygen sites. The energy barriers between the first and the second nearest sites, the second and third nearest sites, and the third and fourth nearest sites were 0.11, 0.46, and 0.23 eV, respectively. Therefore, the oxygen vacancies favored the first- and second-nearest-neighbor oxygen sites when they drifted under an electric field.

Integrable Multi-impurity Open XXZ Chain with Next-Nearest-Neighbor Interaction

1999 ◽  
Vol 16 (6) ◽  
pp. 434-436
Author(s):  
Yun-zhong Lai ◽  
Ai-zhen Zhang ◽  
Zhan-ning Hu ◽  
Jiu-qing Liang ◽  
Fu-ke Pu (Pu Fu-cho)
Keyword(s):  
Nearest Neighbor ◽  
Neighbor Interaction ◽  
Xxz Chain

Total Energy Differences Between Silicon Carbide Polytypes and their Implications for Crystal Growth

1997 ◽  
Vol 492 ◽  
Author(s):  
Sukit Llmpijumnong ◽  
Walter R. L. Lambrecht
Keyword(s):  
Silicon Carbide ◽  
Crystal Growth ◽  
Epitaxial Growth ◽  
Size Effects ◽  
Nearest Neighbor ◽  
Orbital Method ◽  
Full Potential ◽  
Neighbor Interaction ◽  
Island Size ◽  
Annni Model

ABSTRACTThe energy differences between various SiC polytypes are calculated using the full-potential linear muffin-tin orbital method and analyzed in terms of the anisotropie next nearest neighbor interaction (ANNNI) model. The fact that J1 + 2J2 < 0 with J1 > 0 implies that twin boundaries in otherwise cubic material are favorable unless twins occur as nearest neighbor layers. Contrary to some other recent calculations we find J1 > |J2|. We discuss the consequences of this for stabilization of cubic SiC in epitaxial growth, including considerations of the island size effects.

scholarly journals Entanglement perturbation theory for infinite quasi-1D quantum systems

2015 ◽  
Vol 29 (07) ◽  
pp. 1550042 ◽  
Author(s):  
Lihua Wang ◽  
Sung Gong Chung
Keyword(s):  
Phase Diagram ◽  
Perturbation Theory ◽  
Nearest Neighbor ◽  
Quantum Systems ◽  
Easy Plane ◽  
Heisenberg Chain ◽  
The Third ◽  
Plane Anisotropy ◽  
Improved Accuracy

We develop entanglement perturbation theory (EPT) for infinite Quasi-1D quantum systems. The spin-1/2 Heisenberg chain with ferromagnetic nearest neighbor (NN) and antiferromagnetic next nearest neighbor (NNN) interactions with an easy-plane anisotropy is studied as a prototypical system. The obtained phase diagram is compared with a recent prediction [Phys. Rev. B 81, 094430 (2010)] that dimer and Néel orders appear alternately as the XXZ anisotropy Δ approaches the isotropic limit Δ = 1. The first and second transitions (across dimer, Néel and dimer phases) are detected with improved accuracy at Δ ≈ 0.722 and 0.930. The third transition (from dimer to Néel phases), previously predicted to be at Δ ≈ 0.98, is not detected at this Δ in our method, strongly indicating that the second Néel phase is absent.

scholarly journals ENTANGLEMENT AND FRUSTRATION IN ORDERED SYSTEMS

2003 ◽  
Vol 01 (04) ◽  
pp. 465-477 ◽  
Author(s):  
MICHAEL M. WOLF ◽  
FRANK VERSTRAETE ◽  
J. IGNACIO CIRAC
Keyword(s):  
Ground State ◽  
State Energy ◽  
Nearest Neighbor ◽  
Bell Inequalities ◽  
Harmonic Oscillators ◽  
Neighbor Interaction ◽  
Gaussian States ◽  
Classical Systems ◽  
Entanglement Of Formation ◽  
Starting Point

This article reviews and extends recent results concerning entanglement and frustration in multipartite systems which have some symmetry with respect to the ordering of the particles. Starting point of the discussion are Bell inequalities: their relation to frustration in classical systems and their satisfaction for quantum states which have a symmetric extension. We then discussed how more general global symmetries of multipartite systems constrain the entanglement between two neighboring particles. We prove that maximal entanglement (measured in terms of the entanglement of formation) is always attained for the ground state of a certain nearest neighbor interaction Hamiltonian having the considered symmetry with the achievable amount of entanglement being a function of the ground state energy. Systems of Gaussian states, i.e. quantum harmonic oscillators, are investigated in more detail and the results are compared to what is known about ordered qubit systems.

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