"DTIC ADA623945: A Method To Formulate The Unit Cell For Density Functional Theory (DFT) Calculations Of The Electronic Band Structure Of Heterostructures Of Two-dimensional Nanosheets" - Information and Links:

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"DTIC ADA623945: A Method To Formulate The Unit Cell For Density Functional Theory (DFT) Calculations Of The Electronic Band Structure Of Heterostructures Of Two-dimensional Nanosheets" and the language of the book is English.


“DTIC ADA623945: A Method To Formulate The Unit Cell For Density Functional Theory (DFT) Calculations Of The Electronic Band Structure Of Heterostructures Of Two-dimensional Nanosheets” Metadata:

  • Title: ➤  DTIC ADA623945: A Method To Formulate The Unit Cell For Density Functional Theory (DFT) Calculations Of The Electronic Band Structure Of Heterostructures Of Two-dimensional Nanosheets
  • Author: ➤  
  • Language: English

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  • Internet Archive ID: DTIC_ADA623945

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"DTIC ADA623945: A Method To Formulate The Unit Cell For Density Functional Theory (DFT) Calculations Of The Electronic Band Structure Of Heterostructures Of Two-dimensional Nanosheets" Description:

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A method for formulating the unit cell of arbitrarily stacked, two-dimensional (2D) transition metal dichalcogenides is presented. Geometrical considerations and genetic algorithms are used to minimize the number of unit cells utilized in the construction of a supercell which may accommodate the lattice constants of arbitrary 2D and other close-packed materials. Supercells for various combinations of layered 2D transition metal dichalcogenides are calculated and their electronic band structures are simulated using density functional theory. Results are compared with previously reported density functional theory simulations from the literature.

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