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A First-Principles Study on the Structural, Electronic, Elastic, Optical and Thermodynamic Properties of Mgsc2x4 (X = S, Se)
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Quantum Mechnical Hartree‐Fock Study of the Elastic Properties of Li2S and Na2S
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First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2
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4.3.22 Rare earth spinels and rare earth spinels with substitutions
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Elastic properties of six silicate garnet end members from accurate ab initio simulations
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Density functional theory in periodic systems using local Gaussian basis sets
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Linear optical properties of solids within the full-potential linearized augmented planewave method
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Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
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Density functional study of the structural, electronic, elastic and thermodynamic properties of ACRu3 (A = V, Nb and Ta) compounds
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Investigation of structural and optoelectronic properties of BaThO3
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First principles studies of elastic and thermodynamic properties of fcc-VH2 with pressure and temperature
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Hartree–Fock geometry optimisation of periodic systems with the Crystal code
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Structural investigations of the compounds ASc2S4 (A=Mn, Fe, Cd)
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Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases
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Physical properties of crystals
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Low temperature-elastic moduli, Debye temperature and internal dilational and shear frictions of fused quartz
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A new high-pressure form of MgAl2O4
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A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
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Temperature Dependence of Young's Modulus of Vitreous Germania and Silica
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Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
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High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets
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The Elastic Behaviour of a Crystalline Aggregate
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Self-Consistent Field Approach to the Many-Electron Problem
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Special points for Brillouin-zone integrations
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Self-interaction correction to density-functional approximations for many-electron systems
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Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.49.8574openalex-extracted
Ab initiodetermination of the bulk properties of MgO
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
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Theoretical predictions of structure and related properties of intermetallics
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Mechanical properties of Ti 3 AlX (X = C, N): Ab initio study
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An investigation of carbon nanotubes obtained from the decomposition of methane over reduced Mg1−xMxAl2O4 spinel catalysts
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