Electronic and structural properties of ultrathin germanium nanowires by density functional theory calculations

2016 ◽  
Vol 120 (19) ◽  
pp. 195701 ◽  
Author(s):  
Shih-Jye Sun ◽  
Po-Yu Yang ◽  
Shin-Pon Ju ◽  
Zhu-Min Lai
Keyword(s):  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Germanium Nanowires ◽  
Electronic And Structural Properties

scholarly journals First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs

Membranes ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 543
Author(s):  
Golibjon. R. Berdiyorov ◽  
Mohamed E. Madjet ◽  
Khaled. A. Mahmoud
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Structural Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Silver Nanoclusters ◽  
Functional Theory ◽  
Bilayer Membranes ◽  
Principle Density Functional Theory

The properties of two-dimensional (2D) layered membrane systems can be medullated by the stacking arrangement and the heterostructure composition of the membrane. This largely affects the performance and stability of such membranes. Here, we have used first-principle density functional theory calculations to conduct a comparative study of two heterostructural bilayer systems of the 2D-MXene (Ti3C2T2, T = F, O, and OH) sheets with graphene and silver nanoparticles (AgNPs). For all considered surface terminations, the binding energy of the MXene/graphene and MXene/AgNPs bilayers increases as compared with graphene/graphene and MXene/MXene bilayer structures. Such strong interlayer interactions are due to profound variations of electrostatic potential across the layers. Larger interlayer binding energies in MXene/graphene systems were obtained even in the presence of water molecules, indicating enhanced stability of such a hybrid system against delamination. We also studied the structural properties of Ti3C2X2 MXene (X = F, O and OH) decorated with silver nanoclusters Agn (n ≤ 6). We found that regardless of surface functionalization, Ag nanoclusters were strongly adsorbed on the surface of MXene. In addition, Ag nanoparticles enhanced the binding energy between MXene layers. These findings can be useful in enhancing the structural properties of MXene membranes for water purification applications.

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.

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