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¹Max-Planck-Institut für Eisenforschung, Max-Planck-Straße 1, 40237 Düsseldorf, Germany
²Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA
³School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798, Singapore

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Articles Citing

Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials

Importance of finite-size corrections for accurate ab initio modeling of carrier capture at semiconductor defects: A case study of substitutional CN in GaN

First-principles calculations of relaxation volumes and stability of charged defects in magnesium oxide at high pressure

Guidelines for robust and reproducible point defect simulations in crystals

The role of atomic-level understanding in optimizing lithium titanate oxide based anodes for lithium-ion batteries

Screening Binary Al Alloy Anodes for Al-Air Batteries: Correlating DFT-Derived Surface Energy/Work Function with Corrosion and Electrochemical Performance

Revisiting the Formulation of Charged Defect in Solids

Instability of ABO3 perovskite surfaces induced by vacancy formation ( A=Ca,Sr,Ba ; B=Ti,Zr,Sn )

First-principles study of oxygen vacancy defects in β-quartz SiO2/Si interfaces

Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions

DFT calculations of charged defects at surfaces with periodic boundary conditions: Fictitious ionic crystal method

Intermolecular Interactions Override Chemical Intuition in Tuning Stacking and Electronic Properties of Functionalized Two-Dimensional Covalent Organic Frameworks

Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations

Atomic-structure changes of 30∘ partial-dislocation cores due to excess carriers in GaP

Defect energy formalism for CALPHAD thermodynamics of dilute point defects: Theory

Corrections on formation energies and eigenvalues of point defect calculations in two-dimensional materials

Defect Tolerance of Lead-Halide Perovskite (100) Surface Relative to Bulk: Band Bending, Surface States, and Characteristics of Vacancies

Density functional theory study of Al, Ga and in impurities in diamond

Atomic and electronic structures of inversion domain boundary in MgO doped AlN

Defect theory under steady illuminations and applications

Doping Limits of Phosphorus, Arsenic, and Antimony in CdTe

Giant Stokes shift for charged vacancies in monolayer SnS

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