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Dtic Ada623945%3a A Method To Formulate The Unit Cell For Density Functional Theory (dft) Calculations Of The Electronic Band Structure Of Heterostructures Of Two Dimensional Nanosheets by Defense Technical Information Center
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1DTIC 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
By Defense Technical Information Center
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.
“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: ➤ Defense Technical Information Center
- Language: 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” Subjects and Themes:
- Subjects: ➤ DTIC Archive - ARMY ARMAMENT RESEARCH DEVELOPMENT AND ENGINEERING CENTER PICATINNY ARSENAL NJ MUNITIONS ENGINEERING TECHNOLOGY CENTER - *TRANSITION METAL COMPOUNDS - CHALCOGENS - CRYSTAL LATTICES - DENSITY FUNCTIONAL THEORY - GENETIC ALGORITHMS - TWO DIMENSIONAL
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- Internet Archive ID: DTIC_ADA623945
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The book is available for download in "texts" format, the size of the file-s is: 8.47 Mbs, the file-s for this book were downloaded 58 times, the file-s went public at Tue Nov 06 2018.
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