scholarly journals Biaxial strain effects on the electronic properties of silicene: the density-functional-theory-based calculations

2018 ◽  
Vol 1011 ◽  
pp. 012074 ◽  
Author(s):  
Khaerul Umam ◽  
Sholihun ◽  
Pekik Nurwantoro ◽  
Moh Adhib Ulil Absor ◽  
Ari Dwi Nugraheni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Strain Effects ◽  
The Density Functional Theory

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

2019 ◽  
Vol 11 (02) ◽  
pp. 2030001 ◽  
Author(s):  
Dung Nguyen-Trong ◽  
Cuong Nguyen-Chinh ◽  
Van Duong-Quoc
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Density Of States ◽  
Impurity Concentration ◽  
Density Functional ◽  
Unit Cell ◽  
Functional Theory ◽  
The Density Functional Theory

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electronic properties of bulk AuCu by the Density Functional Theory (DFT). The lattice properties are determined by the lattice constant, the unit cell volume and the total energy on unit cell. The electronic properties are determined by the band gap, the Partial Density of States (PDOS) and the total Density of States (DOS) of materials. The obtained results showed the effect of the interaction potential and the Cu impurity concentration on the lattice structure and the electronic structure of bulk AuCu.

A Density Functional Theory Study on the Structures and Electronic Properties of XAln (X = Br, I; n = 3–15) Clusters

2019 ◽  
Vol 74 (2) ◽  
pp. 121-129 ◽  
Author(s):  
Ming Hui ◽  
Qing-Huai Zhao ◽  
Zhi-Peng Wang ◽  
Shuai Zhang ◽  
Gen-Quan Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Chemical Hardness ◽  
Geometrical Structures ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractThe effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with increasing atomic number except for n = 3 and X (X = Br, I) atom prefer to occupy the surface site of the host Aln clusters. BrAl7 and IAl7 clusters are the most stable geometries. The HOMO-LUMO energy gap and chemical hardness show an odd–even alternative phenomenon. The charges always transfer from the Al atoms to the X (X = Br, I) atom. Finally, the dipole and polarisability are discussed.

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