Insight into the Excited State Electronic and Structural Properties of the Organic Photovoltaic Donor Polymer Poly(thieno[3,4-b]thiophene benzodithiophene) by Means of ab Initio and Density Functional Theory

2016 ◽  
Vol 120 (38) ◽  
pp. 21818-21826 ◽  
Author(s):  
Itamar Borges ◽  
Elmar Uhl ◽  
Lucas Modesto-Costa ◽  
Adélia J. A. Aquino ◽  
Hans Lischka
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Ab Initio ◽  
Structural Properties ◽  
Density Functional ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Electronic And Structural Properties ◽  
Insight Into

scholarly journals Calculation of the Jahn-Teller parameters with DFT

2019 ◽  
Vol 84 (8) ◽  
pp. 779-800 ◽  
Author(s):  
Matija Zlatar ◽  
Maja Gruden
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
Good Ability ◽  
Jahn Teller ◽  
High Level ◽  
Insight Into

In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented. The summarized results and their comparison to experimentally estimated values and high-level ab initio calculations, not only prove the good ability of the used approach, but also provide many answers to the intriguing behavior of JT active molecules.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Electronic and Structural Properties of Ferromagnetic Shape Memory Alloys Studied by Density Functional Theory

2008 ◽  
Vol 52 ◽  
pp. 165-174 ◽  
Author(s):  
Aparna Chakrabarti ◽  
S.R. Barman
Keyword(s):  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Temperature Phase ◽  
Martensitic Transition ◽  
Ferromagnetic Shape Memory Alloys ◽  
Functional Theory ◽  
Ferromagnetic Shape Memory ◽  
Electronic And Structural Properties

The electronic and structural properties of different members of the Ni-Mn-Ga family calculated by ab initio density functional theory are discussed. From total energy calculations, we show that the martensitic phase is the stable low temperature phase. Moreover, occurrence of ferromagnetic and paramagnetic martensitic phases for Ni2MnGa and Ni2.25Mn0.75Ga, respectively, are explained. Modifications in the density of states near the Fermi level EF are observed across the martensitic transition for Ni2MnGa, as well as in Mn2NiGa. While Ni2MnGa is ferromagnetic, we find Mn2NiGa to be ferrimagnetic. The calculated lattice constants and the magnetic moments are in good agreement with experiment.

Graphyne and graphdiyne: theoretical insight into ground and excited state properties

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89934-89939 ◽  
Author(s):  
Siddheshwar Chopra
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

The ground and excited state properties of the two carbon allotropes, graphyne (C66H18) (gr1) and graphdiyne (C90H18) (gr2), in the form of nanoflakes were studied with the help of density functional theory (DFT) and time dependent density functional theory (TDDFT).

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