Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study

2017 ◽  
Vol 121 (50) ◽  
pp. 27797-27804 ◽  
Author(s):  
K. Yamamoto ◽  
S. Iikubo ◽  
J. Yamasaki ◽  
Y. Ogomi ◽  
S. Hayase
Keyword(s):  
Structural Stability ◽  
Cluster Expansion ◽  
First Principles ◽  
Expansion Method ◽  
First Principles Study ◽  
Cluster Expansion Method

scholarly journals Anion order in perovskite oxynitrides AMO2N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24410-24418
Author(s):  
Xi Xu ◽  
Hong Jiang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
First Principles ◽  
Expansion Method ◽  
First Principles Calculations ◽  
Cluster Expansion Method

Anion order in perovskite oxynitrides is investigated by a combination of first-principles calculations, cluster expansion method and Monte Carlo simulations.

scholarly journals First-Principles Atomistic Thermodynamics and Configurational Entropy

2020 ◽  
Vol 8 ◽  
Author(s):  
Christopher Sutton ◽  
Sergey V. Levchenko
Keyword(s):  
First Principles ◽  
Configurational Entropy ◽  
Functional Materials ◽  
Expansion Method ◽  
Bulk Materials ◽  
Cluster Expansion Method ◽  
Particle Exchange ◽  
Properties Of Materials ◽  
Atomistic Thermodynamics ◽  
Statistical Effects

In most applications, functional materials operate at finite temperatures and are in contact with a reservoir of atoms or molecules (gas, liquid, or solid). In order to understand the properties of materials at realistic conditions, statistical effects associated with configurational sampling and particle exchange at finite temperatures must consequently be taken into account. In this contribution, we discuss the main concepts behind equilibrium statistical mechanics. We demonstrate how these concepts can be used to predict the behavior of materials at realistic temperatures and pressures within the framework of atomistic thermodynamics. We also introduce and discuss methods for calculating phase diagrams of bulk materials and surfaces as well as point defect concentrations. In particular, we describe approaches for calculating the configurational density of states, which requires the evaluation of the energies of a large number of configurations. The cluster expansion method is therefore also discussed as a numerically efficient approach for evaluating these energies.

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