Ab-initio total energy calculation of α-and β-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics

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Max-Planck Inst fuer Metallforschung, Stuttgart, Germany ^{[1
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J Am Ceram Soc | / 12卷 / 3189-3196期

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[31] CALCULATION OF LIGAND NMR CHEMICAL-SHIFTS IN TRANSITION-METAL COMPLEXES USING AB-INITIO EFFECTIVE-CORE POTENTIALS AND DENSITY-FUNCTIONAL THEORY
KAUPP, M
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[32] Comparison of lattice thermal conductivity using ab-initio DFT, machine learning interatomic potentials, and temperature dependent effective potential: a case study of hexagonal BN and BP bilayer
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[33] A MOLECULAR-DYNAMICS STUDY OF THE BENZENE...AR2 COMPLEX - APPLICATION OF THE NONEMPIRICAL AB-INITIO AND EMPIRICAL LENNARD-JONES 6-12 POTENTIALS
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KONVICKA, K
HOBZA, P
CHEMICAL PHYSICS LETTERS, 1994, 220 (1-2) : 85 - 92
[34] The ab-initio calculation of crystal structure and lattice dynamics of perfect and defective MeX (Me+ = Rb+, K+, Na+; X- = F-, Cl-)
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Kislov, A. N.
Nikiforov, A. E.
Popov, S. E.
12TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER (PHONONS 2007), 2007, 92
[35] Derivation of static low-energy effective models by an ab initio downfolding method without double counting of Coulomb correlations: Application to SrVO3, FeSe, and FeTe
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PHYSICAL REVIEW B, 2013, 87 (19)
[36] Tight-binding interatomic potentials based on total-energy calculation: Application to noble metals using molecular-dynamics simulation
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Papanicolaou, NI
Evangelakis, GA
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PHYSICAL REVIEW B, 1997, 55 (04): : 2150 - 2156

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