Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO.
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Summary
It is confirmed that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy, and a flat upper valence band for NiO is revealed in good agreement with Angle Resolved Photoemission Spectroscopy results.
- Type
- article
- Published
- 2015-10-28
- Cited by
- 41
- References
- 65
- Access
- Open access
- OpenAlex
- https://openalex.org/W1889249347
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:34490295
Keywords
Non-blocking I/O, Vacancy defect, Brillouin zone, Materials science, Ab initio
References
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- Linear response calculations of lattice dynamics in strongly correlated systems.
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
- Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion.
- Correlation between electrical properties and point defects in NiO thin films
- Beyond the locality approximation in the standard diffusion Monte Carlo method
- Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3
- Quantum Monte Carlo calculations for ground and excited states
- Magnetic ordering and exchange effects in the antiferromagnetic solid solutionsMnxNi1−xO
Cited by
- Discovering correlated fermions using quantum Monte Carlo
- Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo.
- Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
- Improved quantum Monte Carlo simulations : from open to extended systems
- Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3.
- Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo.
- Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo.
- Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices.
- MnNiO3 revisited with modern theoretical and experimental methods.
- Electronic properties of doped and defective NiO: A quantum Monte Carlo study
- Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.
- Quantum Monte Carlo calculations of energy gaps from first principles
- Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes
- Quantum vortex melting and superconductor insulator transition in a 2D Josephson junction array in a perpendicular magnetic field via diffusion Monte Carlo
- Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides
- Effective spin-orbit models using correlated first-principles wave functions
- Prediction for the singlet-triplet excitation energy for the spinel MgTi2O4 using first-principles diffusion Monte Carlo
- Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors.
- Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
- Electronic band gaps from quantum Monte Carlo methods
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