Total energy surfaces in the M-V plane for bcc and fcc cobalt

1986 ◽  
Vol 54-57 ◽  
pp. 955-956 ◽  
Author(s):  
V.L. Moruzzi ◽  
P.M. Marcus ◽  
K. Schwarz ◽  
P. Mohn
Keyword(s):  
Total Energy ◽  
Energy Surfaces

scholarly journals Ab initioDetermination of Total-Energy Surfaces for Distortions of Ferroelectric Perovskite Oxides

2004 ◽  
Vol 43 (9B) ◽  
pp. 6785-6792 ◽  
Author(s):  
Takatoshi Hashimoto ◽  
Takeshi Nishimatsu ◽  
Hiroshi Mizuseki ◽  
Yoshiyuki Kawazoe ◽  
Atsushi Sasaki ◽  
...  
Keyword(s):  
Total Energy ◽  
Perovskite Oxides ◽  
Energy Surfaces ◽  
Ferroelectric Perovskite

scholarly journals Theory of Hydrogen Reactions in Silicon

1987 ◽  
Vol 104 ◽  
Author(s):  
Chris G. Van De Walle ◽  
Y. Bar-Yam ◽  
S. T. Pantelides
Keyword(s):  
Fermi Level ◽  
Total Energy ◽  
First Principles ◽  
Type Material ◽  
Energy Calculations ◽  
And Migration ◽  
The Stability ◽  
Hydrogen Reactions ◽  
Energy Surfaces ◽  
P Type

ABSTRACTWe report first-principles total-energy calculations for H atoms in a Si lattice. Our results for single H atoms are presented in the form of total-energy surfaces, providing immediate insight in stable positions and migration paths. We examine the stability of different charge states (H+, H0, H−) as a function of Fermi-level position, and its impli-cations for H diffusion in p-type vs. n-type material. The results are used to scrutinize and supplement existing understanding of experimental observations. We also study the co-operative interactions of several H atoms, and propose a novel mechanism for H-induced damage.

The Entropy of Defects and Diffusion in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Y. Bar-Yam ◽  
J. D. Joannopoulos
Keyword(s):  
High Temperature ◽  
Total Energy ◽  
Finite Temperature ◽  
Energy Surface ◽  
Diffusion Rate ◽  
Theoretical Calculations ◽  
Energy Calculations ◽  
Temperature Diffusion ◽  
Energy Surfaces ◽  
And Diffusion

AbstractTheoretical calculations of the finite temperature properties of defects, such as defect concentration and diffusion rate, require a knowledge of the entire 3N-dimensional defect total energy surface. We present a formalism for obtaining such defect energy surfaces from total energy calculations. Preliminary results of the application of this formalism to the silicon selfinterstitial are described. Implications for understanding the remarkable experimental high temperature diffusion entropies are discussed.

Total Energy Surfaces: (S8)n

1987 ◽  
pp. 152-160
Author(s):  
T. P. Martin ◽  
T. Bergmann ◽  
B. Wassermann
Keyword(s):  
Total Energy ◽  
Energy Surfaces

EXOTIC DEFORMATIONS IN THE ACTINIDE REGION

2006 ◽  
Vol 15 (02) ◽  
pp. 542-547 ◽  
Author(s):  
K. MAZUREK ◽  
N. DUBRAY ◽  
J. DUDEK ◽  
N. SCHUNCK
Keyword(s):  
Total Energy ◽  
Deformation Space ◽  
Tetrahedral Symmetry ◽  
Energy Surfaces

Minimisation of the total nuclear energies in the 5-dimensional deformation space {α20,α22,α30,α32,α40} gives us a possibility to examine more realistically the total energy surfaces in the (β,γ) space but also in the exotic (α30,α32) projections. Basing on those results we have performed also a multi-dimensional calculations in the space of tetrahedral symmetry preserving deformations.

scholarly journals Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3953
Author(s):  
Carlos Emiliano Buelna-García ◽  
Eduardo Robles-Chaparro ◽  
Tristan Parra-Arellano ◽  
Jesus Manuel Quiroz-Castillo ◽  
Teresa del-Castillo-Castro ◽  
...  
Keyword(s):  
Free Energy ◽  
Total Energy ◽  
Single Point ◽  
Quantum Statistical Mechanics ◽  
Functional Materials ◽  
Point Energy ◽  
Different Temperatures ◽  
Natural Density ◽  
Efficient Exploration ◽  
Energy Surfaces

Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics. To identify a list of all possible low-energy chiral and achiral structures, an exhaustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT. In addition, we discuss the energetic ordering of structures computed at the DFT level against single-point energy calculations at the CCSD(T) level of theory. The total VCD/IR spectra as a function of temperature are computed using each isomer’s probability of occurrence in a Boltzmann-weighted superposition of each isomer’s spectrum. Additionally, we present chemical bonding analysis using the adaptive natural density partitioning method in the chiral putative global minimum. The transition state structures and the enantiomer–enantiomer and enantiomer–achiral activation energies as a function of temperature evidence that a change from an endergonic to an exergonic type of reaction occurs at a temperature of 739 K.

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