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Xin Tan

The Australian National University

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Efficient Fermi Level Calculations in DFT: VCA-Assisted Charge Compensation

Number of pages: 12
Mohsen Mahmoudi, Dirk König, Xin Tan and Sean C. Smith
Australian National University (ANU) - Research School of Physics and Engineering, The Australian National University, The Australian National University and The Australian National University
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Density Functional Theory (DFT), Virtual Crystal Approximation (VCA), Compensating Background Charge (CBC), Charge Modulation, Graphene, Molybdenum Disulfide (MoS2)