Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions

2002 ◽  
Vol 124 (1) ◽  
pp. 113-120 ◽  
Author(s):  
Roberto Improta ◽  
Konstantin N. Kudin ◽  
Gustavo E. Scuseria ◽  
Vincenzo Barone
Keyword(s):  
Magnetic Properties ◽  
Boundary Conditions ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Molecular Crystals ◽  
Periodic Boundary Conditions

Band engineering and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28460-28466 ◽  
Author(s):  
M. Faraji ◽  
M. Sabzali ◽  
S. Yousefzadeh ◽  
N. Sarikhani ◽  
A. Ziashahabi ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Ab Initio ◽  
Electronic Properties ◽  
Charge Separation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
First Principle ◽  
Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

scholarly journals Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

2017 ◽  
Vol 19 (15) ◽  
pp. 9889-9899 ◽  
Author(s):  
Jordi Casanovas ◽  
David Zanuy ◽  
Carlos Alemán
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Dft Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Theoretical Study ◽  
Periodic Boundary Conditions ◽  
Polymer Chains ◽  
Functional Theory

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs).

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