Transferable relativistic Dirac-Slater pseudopotentials

Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.

doi:10.1103/physrevb.62.2311

Cited by 104 publications

(81 citation statements)

References 19 publications

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“…The VCA is simply a linear combination of two one-electron potentials describing pure crystals. The alchemical mixing of pseudopotentials implemented in the ABINIT package uses the following construction The norm conserving pseudopotentials have been generated with the OPIUM package [16]. The Perdew-Zunger form [17] of the local density approximation (LDA) for the exchange-correlation functional was employed in the scalar relativistic mode.…”

Section: Methodsmentioning

confidence: 99%

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Scharoch

Winiarski

Polak

2014

Computational Materials Science

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The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) In x Ga 1−x N alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann- The idea of tuning the band-gap, although simple in principle, is connected with a variety of practical problems like lattice constants mismatch of parent

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Section: Methodsmentioning

confidence: 99%

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Scharoch

Winiarski

Polak

2014

Computational Materials Science

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“…Using the OPIUM suite, 37 we generated a relativistic pseudopotential for Ba 2+ using the method of Grinberg et al 45 in order to compare with the nonrelativistic potential with the same pseudization scheme used in obtaining the results discussed above. These potentials were obtained so as to leave the 4d 10 5s 2 5p 6 explicitly described in the DFT calculations for Ba 2+ .…”

Section: Cation Polarizabilitiesmentioning

confidence: 99%

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Heaton

Madden

Clark

et al. 2006

The Journal of Chemical Physics

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A method is presented to allow the calculation of the dipole polarizabilities of ions and molecules in a condensed-phase coordination environment. These values will be useful for understanding the optical properties of materials and for developing simulation potentials which incorporate polarization effects. The reported values are derived from plane wave density functional theory calculations, though the method itself will apply to first-principles calculations on periodic systems more generally. After reporting results of test calculations on atoms to validate the procedure, values for the polarizabilities of the oxide ion and various cations in a range of materials are reported and compared with experimental information as well as previous theoretical results.

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“…We modified 64 the Zn-PP slightly by adding scalar-relativistic corrections. 65 We used the optimization method dimers. An imaginary time step of 0.0025 Ha -1 and 8192 walkers were sufficient to converge total energies to within 0.01 eV.…”

Section: B Pseudopotentialsmentioning

confidence: 99%

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

Santana

Krogel

Kim

et al. 2015

The Journal of Chemical Physics

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ABSTRACT:We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O 2 , ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn-and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV. a) Electronic mail: reboredofa@ornl.gov 2

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Transferable relativistic Dirac-Slater pseudopotentials

Cited by 104 publications

References 19 publications

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

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