scholarly journals Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Sherin A. Saraireh ◽  
Mohammednoor Altarawneh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Angle ◽  
Structural Parameters ◽  
First Principle ◽  
Slab Model ◽  
Density Of State ◽  
Functional Theory ◽  
Principle Density Functional Theory ◽  
Experimental Values

First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl2(100) surface. Structural parameters of the bulk CuCl2are reported and compared with the experimental values. The structure of the CuCl2(100) is calculated using a () supercell. Structural parameters in terms of bond lengths and bond angle are calculated. Electronic properties of the CuCl2(100) surface are investigated by calculating the density of state (DOS) and the projected density of state for a slab containing five layers.

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

scholarly journals DENSITY FUNCTIONAL THEORY STUDIES OF ELECTRONIC AND THERMAL PROPERTIES OF ZNSIP SEMICONDUCTOR

2014 ◽  
pp. 165-168
Author(s):  
S. K. TRIPATHY ◽  
V. KUMAR
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
Density Functional ◽  
Heat Of Formation ◽  
First Principles Calculation ◽  
Partial Density ◽  
Total Density ◽  
Density Of State ◽  
Functional Theory ◽  
Experimental Values

First principles calculation within density functional theory (DFT) has been used to calculate the electronic, optical and thermal properties of ZnSiP2 chalcopyrite semiconductor. The result of band structure, total density of state (DOS) and partial density of state (PDOS) have been discussed. The dielectric constant, refractive index, reflectivity, absorption coefficients, extinction coefficient and loss function have been presented in energy range of 0-25 eV. The values of melting point, Debye temperature, heat of formation and bulk modulus have been calculated. The calculated values of these parameters are in good agreement with the experimental values and the value reported by previous researchers.

Al atom on MoO3(010) surface: adsorption and penetration using density functional theory

2016 ◽  
Vol 18 (10) ◽  
pp. 7359-7366 ◽  
Author(s):  
Hong-Zhang Wu ◽  
Sateesh Bandaru ◽  
Da Wang ◽  
Jin Liu ◽  
Woon Ming Lau ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Adsorption ◽  
Unit Cell ◽  
First Principle ◽  
Interfacial Interactions ◽  
Functional Theory ◽  
Principle Density Functional Theory

This study employs first-principle density functional theory to model Al/MoO3 by placing an Al adatom onto a unit cell of a MoO3(010) slab, and to probe the initiation of interfacial interactions of Al/MoO3 nanothermite by tracking the adsorption and subsurface-penetration of the Al adatom.

Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

2017 ◽  
Vol 19 (12) ◽  
pp. 8388-8399 ◽  
Author(s):  
F. Moradi ◽  
M. Darvish Ganji ◽  
Y. Sarrafi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Porous Membranes ◽  
First Principle ◽  
Functional Theory ◽  
Reactive Molecular Dynamics ◽  
Principle Density Functional Theory ◽  
Dynamics Simulations

Reactive molecular dynamic (MD) simulations and first-principle density functional theory (DFT) calculations were used to investigate the performance of SWCNT-based, sub-nanometer porous membranes for phenol remediation from wastewater.

Structural distortions of fullerene C60n (n = 0 to −6) by first principle density functional theory

2019 ◽  
Vol 1184 ◽  
pp. 546-556
Author(s):  
Avat (Arman) Taherpour ◽  
Narges Zolfaghar ◽  
Morteza Jamshidi ◽  
Jaafar Jalilian ◽  
Omid Rezaei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Structural Distortions ◽  
Principle Density Functional Theory
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