Ground state structure of sodium ions inNaxCoO2: A combined Monte Carlo and first-principles approach

2007 ◽  
Vol 76 (9) ◽  
Author(s):  
Yanli Wang ◽  
Jun Ni
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
Sodium Ions ◽  
State Structure

scholarly journals Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principles Calculations

2020 ◽  
Vol 32 (7) ◽  
pp. 2824-2835 ◽  
Author(s):  
Adrien Perrichon ◽  
Erik Jedvik Granhed ◽  
Giovanni Romanelli ◽  
Andrea Piovano ◽  
Anders Lindman ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure

Determination of Transitional Size of Metal Clusters

2013 ◽  
Author(s):  
Y. H. Park ◽  
I. Hijazi
Keyword(s):  
Monte Carlo ◽  
Size Effect ◽  
Ground State ◽  
Global Minimum ◽  
Metal Clusters ◽  
Critical Size ◽  
Empirical Method ◽  
Ground State Structure ◽  
State Structure ◽  
Eam Potential

We investigated the transitional size of metal clusters where the electronic effect and the size effect on the ground state structure become weaker. Identification of a transitional size cluster provides the means to efficiently determine the ground state structure of large clusters using density functional theory. Beyond the critical size of clusters, geometrical effects become important and the putative global minimum obtained from an empirical method can be used to determine the true ground state structure where the size effect on structures is less significant. We identified the lowest-energy structure using a first principles method in combination with the global search algorithm. We then used the similarity function to quantify structural difference and similarity between the global minimum obtained from an empirical method and the true ground state structure. Two structures become similar beyond a certain critical size. To investigate low-lying structures of metal clusters, we used a Monte Carlo simulated annealing method which employs the Aggregate-Volume-Bias Monte Carlo (AVBMC) algorithm. Incorporated in the Monte Carlo method is an Embedded Atom Method (EAM) potential developed by the authors.

scholarly journals New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3 (M = Mg and Ca)

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36241-36252
Author(s):  
Shabir Ahmad Mir ◽  
Ab Quyoom Seh ◽  
Dinesh C. Gupta
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Mechanical Stability ◽  
Ground State Structure ◽  
State Structure ◽  
Half Metallic ◽  
Computer Based

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date.

scholarly journals The geometrical structure and electronic properties of trivalent Ho3+ doped Y2O3 crystals: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28674-28679
Author(s):  
Meng Ju ◽  
Lu Pan ◽  
Chuanzhao Zhang ◽  
Yuanyuan Jin ◽  
Mingmin Zhong ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Geometrical Structure ◽  
Ground State Structure ◽  
State Structure ◽  
First Principles Study ◽  
First Time

Our study successfully identified the ground-state structure of Ho3+-doped Y2O3 crystal for the first time.

A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants

2011 ◽  
Vol 111 (15) ◽  
pp. 4303-4308 ◽  
Author(s):  
Thomas R. Cundari ◽  
Smitha S. Janardan ◽  
Olayinka Olatunji-Ojo ◽  
Brent R. Wilson
Keyword(s):  
Ground State ◽  
First Principles ◽  
Spectroscopic Constants ◽  
Ground State Structure ◽  
State Structure ◽  
First Principles Study

Investigation of the transport, structural and mechanical properties of half-metallic REMnO3 (RE = Ce and Pr) ferromagnets

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 97641-97649 ◽  
Author(s):  
Shakeel Ahmad Khandy ◽  
Dinesh C. Gupta
Keyword(s):  
Mechanical Properties ◽  
Ground State ◽  
First Principles ◽  
Perovskite Oxides ◽  
Systematic Investigation ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure ◽  
Half Metallicity ◽  
Half Metallic

Systematic investigation of the ground state structure, elastic and transport properties, of perovskite oxides REMnO3 (RE = Ce and Pr) has been carried out by first principles calculations. The half-metallicity and ferromagnetism is well explained.

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