Acceso al sitio web del Consejo de Políticas de Infraestructura
REVISTA
Computation

   
Inicio  /  Computation  /  Vol: 5 Par: 2 (2017)  /  Artículo
ARTÍCULO
TITULO

Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

Mohammed Benali Kanoun and Souraya Goumri-Said    

Resumen

A systematic study of structural, electronic, vibrational properties of new ternary dicerium selenide dinitride, Ce2SeN2 and predicted compounds?Ce2SN2 and Ce2TeN2?is performed using first-principles calculations within Perdew?Burke?Ernzerhof functional with Hubbard correction. Our calculated results for structural parameters nicely agree to the experimental measurements. We predict that all ternary dicerium chalcogenide nitrides are thermodynamically stable. The predicted elastic constants and related mechanical properties demonstrate its profound mechanical stability as well. Moreover, our results show that Ce2XN2 are insulator materials. Trends of the structural parameters, electronic structures, and phonon dispersion are discussed in terms of the characteristics of the Ce (4f) states.

PÁGINAS
pp. 0 - 0

 Artículos similares

       
 
Yahui Hu, Jiaqi Yan, Ertai Cao, Yimeng Yu, Haiming Tian and Heyuan Huang    
The statistical analysis of civil aircraft accidents reveals that the highest incidence of mishaps occurs during the approach and landing stages. Predominantly, these accidents are marked by abnormal energy states, leading to critical situations like sta... ver más
Revista: Aerospace

 
Katayoon Kiany, Abolfazl Baghbani, Hossam Abuel-Naga, Hasan Baghbani, Mahyar Arabani and Mohammad Mahdi Shalchian    
This study examines the potential of the soft computing technique, namely, multiple linear regression (MLR), genetic programming (GP), classification and regression trees (CART) and GA-ENN (genetic algorithm-emotional neuron network), to predict the ulti... ver más
Revista: Algorithms

 
Yuhui Zhang and Yuanyuan Zhao    
This paper is centered around the theoretical, experimental, and simulation analysis of safe passage redundancy and the mechanical deformation of the taxiway bridge under the fatigue accumulation state, and we define the redundancy as the remaining times... ver más
Revista: Applied Sciences

 
Shlomit Valensi and Alon Gany    
Open-sea testing of a two-phase marine ramjet vehicle has been conducted. This experimental phase was accomplished following comprehensive theoretical research. The concept of two-phase marine ramjet propulsion consists of a submerged propulsor acquiring... ver más

 
Mark Orzech    
Accurate prediction of ocean surface wave attenuation in polar marginal ice zones remains a challenge. In this article, an alternative approach to the problem is introduced, in which the ice layer is represented with a modified version of the vegetation ... ver más