Determination of geometric and electronic structures of organic crystals from first principles: Role of the molecular configuration on the electronic structure

2017 ◽  
Vol 121 (4) ◽  
pp. 045501 ◽  
Author(s):  
Susumu Yanagisawa ◽  
Ikutaro Hamada
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Organic Crystals ◽  
Molecular Configuration

scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

Electronic Structure and Hydrogen Desorption in NaAlH4

2004 ◽  
Vol 837 ◽  
Author(s):  
S. Li ◽  
P. Jena ◽  
C. M. Araujo ◽  
R. Ahuja
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Metal Hydrides ◽  
Hydrogen Desorption ◽  
Light Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Design And Synthesis

ABSTRACTFirst principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

First-Principles Study on Elastic Anomalies in Ag/Al Multilayers

2007 ◽  
Vol 345-346 ◽  
pp. 959-962
Author(s):  
Yusuke Kinoshita ◽  
Yoshitaka Umeno ◽  
Takayuki Kitamura
Keyword(s):  
Electronic Structure ◽  
Elastic Constant ◽  
First Principles ◽  
Electronic Structures ◽  
Interplanar Spacing ◽  
First Principles Calculation ◽  
Mixing Rule ◽  
Modulation Period ◽  
The Difference ◽  
Elastic Anomalies

Using the first-principles calculation, the elastic constant C44 of Ag/Al multilayers with different modulation periods from 0.43 nm to 2.27 nm has been evaluated in order to examine the effect of atomic and electronic structures on it. With increasing modulation period, C44 decreases and becomes close to that obtained by the conventional mixing rule, however, the difference of 8 % still remains at the modulation period of 2.27 nm. As C44 correlates with the average interplanar spacing, the decrease of C44 can be explained by the decrease of the charge density in the stacking direction due to the increase of the average interplanar spacing. The difference in the electronic structure is included in the effect of atomic structure.

scholarly journals First principles study of IIIA atoms adsorbed on ZnO (0001) surface and the applications in optoelectronic devices

2021 ◽  
Vol 2083 (2) ◽  
pp. 022002
Author(s):  
Haifeng Zhang ◽  
Caiping Cheng ◽  
Bin Wang
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Optoelectronic Devices ◽  
Adsorption Behavior ◽  
Binding Ability ◽  
Impurity States ◽  
Adsorption Sites

Abstract First principles method is used to study the adsorption behavior, formation energy and electronic structure of IIIA (B, Al, Ga, In) atoms adsorbed on Top, T4 and H3 sites of ZnO (0001) surface. The date shows that the formation energy of B, Al, Ga and In atoms adsorbed on Top site is highest, then followed by T4 site, and H3 is a more stable adsorption site. With the periodic increase of B, Al, Ga and In atoms, the formation energy of corresponding models decreases gradually, and the binding ability with O atoms also decreases gradually. The electronic structure of ZnO (0001) surface is sensitive to the adsorption sites. When these atoms are adsorbed on Top sites, the electronic structures of B-Top, Al-Top, Ga-Top and In-Top models have a little change compared with ZnO (0001) surface. However, when these atoms are adsorbed on T4 and H3 sites, the impurity states appear on the VBM, which narrowing the band gap of the corresponding models.

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