DOPING DEPENDENT ELECTRONIC STRUCTURE OF CUPRATES AND THE EFFECTIVE LOW ENERGY HAMILTONIAN FOR THE MAGNETIC PAIRING

2005 ◽  
Vol 19 (01n03) ◽  
pp. 247-249 ◽  
Author(s):  
V. A. GAVRICHKOV ◽  
M. M. KORSHUNOV ◽  
S. G. OVCHINNIKOV
Keyword(s):  
Chemical Potential ◽  
Low Energy ◽  
Spin Fluctuations ◽  
Small Contribution ◽  
Optimal Doping ◽  
Energy Models ◽  
Maximum Value ◽  
Exciton Mechanism ◽  
Magnetic Pairing ◽  
Good Agreement

The properties of the normal and superconducting phases of p- and n-type cuprates are investigated in the appropriate low-energy models in the approximation beyond Hubbard I considering spin fluctuations. Calculated chemical potential dependence on doping, Fermi surface and Tc(x) phase diagram for n-type cuprates are in remarkably good agreement with the experimental ones. Comparison of the singlet-triplet t-J model with simple t-J model shows that the spin-exciton mechanism originated from singlet-triplet hybridization leads to small contribution to the Tc(x) - optimal doping value becomes slightly lower and the maximum value of Tc become slightly higher.

Scalable Approach to High Coverages on Oxides via Iterative Training of a Machine-Learning Algorithm

2019 ◽  
Author(s):  
Andrew Medford ◽  
Shengchun Yang ◽  
Fuzhu Liu
Keyword(s):  
Machine Learning ◽  
Chemical Potential ◽  
Learning Algorithm ◽  
Absolute Error ◽  
Low Energy ◽  
Training Data ◽  
High Coverage ◽  
Metal Compounds ◽  
Adsorption Energies ◽  
The Stability

Understanding the interaction of multiple types of adsorbate molecules on solid surfaces is crucial to establishing the stability of catalysts under various chemical environments. Computational studies on the high coverage and mixed coverages of reaction intermediates are still challenging, especially for transition-metal compounds. In this work, we present a framework to predict differential adsorption energies and identify low-energy structures under high- and mixed-adsorbate coverages on oxide materials. The approach uses Gaussian process machine-learning models with quantified uncertainty in conjunction with an iterative training algorithm to actively identify the training set. The framework is demonstrated for the mixed adsorption of CH<sub>x</sub>, NH<sub>x</sub> and OH<sub>x</sub> species on the oxygen vacancy and pristine rutile TiO<sub>2</sub>(110) surface sites. The results indicate that the proposed algorithm is highly efficient at identifying the most valuable training data, and is able to predict differential adsorption energies with a mean absolute error of ~0.3 eV based on <25% of the total DFT data. The algorithm is also used to identify 76% of the low-energy structures based on <30% of the total DFT data, enabling construction of surface phase diagrams that account for high and mixed coverage as a function of the chemical potential of C, H, O, and N. Furthermore, the computational scaling indicates the algorithm scales nearly linearly (N<sup>1.12</sup>) as the number of adsorbates increases. This framework can be directly extended to metals, metal oxides, and other materials, providing a practical route toward the investigation of the behavior of catalysts under high-coverage conditions.

Computational Study on the Kinetics and Mechanisms of Unimolecular Reactions of (Z)-(Z)-N-(λ5-phosphanylidene) Formohydrazonic Formic Anhydride: Intramolecular aza-Wittig Reaction in Competition with Mumm Rearrangement

2020 ◽  
Vol 17 (11) ◽  
pp. 884-889
Author(s):  
Somayeh Mirdoraghi ◽  
Hamed Douroudgari ◽  
Farideh Piri ◽  
Morteza Vahedpour
Keyword(s):  
Rate Constants ◽  
Density Functional ◽  
Wittig Reaction ◽  
Computational Study ◽  
Single Step ◽  
Low Energy ◽  
Coupled Cluster ◽  
Unimolecular Reaction ◽  
Single Step Reaction ◽  
Good Agreement

For (Z)-(Z)-N-(λ5-phosphanylidene) formohydrazonic formic anhydride, Aza-Wittig reaction and Mumm rearrangement are studied using both density functional and coupled cluster theories. For this purpose, two different products starting from one substrate are considered that are competing with each other. The obtained products, P1 and P2, are thermodynamically favorable. The product of the aza-Wittig reaction, P1, is more stable than the product of Mumm rearrangement (P2). For the mentioned products, just one reliable pathway is separately proposed based on unimolecular reaction. Therefore, the rate constants based on RRKM theory in 300-600 K temperature range are calculated. Results show that the P1 generation pathway is a suitable path due to low energy barriers than the path P2. The first path has three steps with three transition states, TS1, TS2, and TS3. The P2 production path is a single-step reaction. In CCSD level, the computed barrier energies are 14.55, 2.196, and 10.67 kcal/mol for Aza-Wittig reaction and 42.41 kcal/mol for Mumm rearrangement in comparison with the corresponding complexes or reactants. For final products, the results of the computational study are in a good agreement with experimental predictions.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

scholarly journals Entanglement entropy in low-energy field theories at a finite chemical potential

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Ivan Morera ◽  
Irénée Frérot ◽  
Artur Polls ◽  
Bruno Juliá-Díaz
Keyword(s):  
Chemical Potential ◽  
Entanglement Entropy ◽  
Low Energy ◽  
Field Theories ◽  
Energy Field

scholarly journals Low-energy spin fluctuations in the non-Fermi-liquid compound YbRh2Si2

2007 ◽  
Vol 8 (5) ◽  
pp. 371-375 ◽  
Author(s):  
O. Stockert ◽  
M.M. Koza ◽  
J. Ferstl ◽  
C. Geibel ◽  
F. Steglich
Keyword(s):  
Fermi Liquid ◽  
Low Energy ◽  
Spin Fluctuations

scholarly journals Low-energy antiferromagnetic spin fluctuations limit the coherent superconducting gap in cuprates

2018 ◽  
Vol 98 (22) ◽  
Author(s):  
Yangmu Li ◽  
Ruidan Zhong ◽  
M. B. Stone ◽  
A. I. Kolesnikov ◽  
G. D. Gu ◽  
...  
Keyword(s):  
Low Energy ◽  
Spin Fluctuations ◽  
Superconducting Gap ◽  
Antiferromagnetic Spin

The Free Energy Simulation Approach to Grain Boundary Segregation In Cu-Ni

1990 ◽  
Vol 209 ◽  
Author(s):  
H. Y. Wang ◽  
R. Najafabadi ◽  
D. J. Srolovitz ◽  
R. Lesar
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Grain Boundary ◽  
Chemical Potential ◽  
Boundary Segregation ◽  
Configurational Entropy ◽  
Accurate Method ◽  
Increasing Temperature ◽  
Atomic Coordinates ◽  
Good Agreement

ABSTRACTA new, accurate method for determining equilibrium segregation to defects in solids is employed to examine the segregation of Cu to grain boundaries in Cu-Ni alloys. The results are in very good agreement with the ones given by Monte Carlo. This method is based upon a point approximation for the configurational entropy, an Einstein model for vibrational contributions to the free energy. To achieve the equilibrium state of a defect in an alloy the free energy is minimized with respect to atomic coordinates and composition of each site at constant chemical potential. One of the main advantages this new method enjoys over other methods such as Monte Carlo, is the efficiency with which the atomic structure of a defect, segregation and thermodynamic properties can be determined. The grain boundary free energy can either increase or decrease with increasing temperature due to the competition between energetic and configurational entropy terms. In general, the grain boundary free energy increases with temperature when the segregation is strongest.

Low-energy paramagnetic spin fluctuations in the weak itinerant ferromagnet MnSi

1982 ◽  
Vol 25 (1) ◽  
pp. 254-263 ◽  
Author(s):  
Y. Ishikawa ◽  
Y. Noda ◽  
C. Fincher ◽  
G. Shirane
Keyword(s):  
Low Energy ◽  
Spin Fluctuations ◽  
Itinerant Ferromagnet
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