scholarly journals Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals

2018 ◽  
Vol 149 (16) ◽  
pp. 164703 ◽  
Author(s):  
Subrata Jana ◽  
Kedar Sharma ◽  
Prasanjit Samal
Keyword(s):  
Transition Metals ◽  
Alkaline Earth ◽  
Density Functionals ◽  
Lattice Constants ◽  
Cohesive Energies

Pseudopotential Calculations of Structural Properties of Solids

1985 ◽  
Vol 63 ◽  
Author(s):  
Marvin L. Cohen
Keyword(s):  
Phase Transitions ◽  
Structural Phase ◽  
Vibrational Properties ◽  
Structural Phase Transitions ◽  
Superconducting Properties ◽  
Lattice Constants ◽  
Pseudopotential Calculations ◽  
Pseudopotential Approach ◽  
Cohesive Energies

ABSTRACTThrough the development of a total energy pseudopotential approach, it has become possible to compute structural, electronic, and vibrational properties of solids using only the atomic numbers and atomic masses of the constituent atoms as input. The method has been applied to semiconductors, insulators, and metals; and agreement with experiment for most properties is usually within a few percent.Applications include the determination of lattice constants for specific structural phases, properties of structural phase transitions, cohesive energies, bulk moduli, lattice vibrational spectra, electron-lattice interaction parameters, and electronic and superconducting properties. A recent example is the prediction of superconductivity in highly condensed hexagonal silicon which was subsequently found experimentally.

scholarly journals Response to Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”

Science ◽  
2019 ◽  
Vol 365 (6453) ◽  
pp. eaay5021 ◽  
Author(s):  
Lili Zhao ◽  
Sudip Pan ◽  
Mingfei Zhou ◽  
Gernot Frenking
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Chemical Bonds ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Landis et al. claim in their comment that Ca does not bind like a transition metal in Ca(CO)8. We reject their statement, which is based on a misconception of bonding models and misleading application and interpretation of quantum chemical methods for analyzing chemical bonds.

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

2013 ◽  
Vol 9 (3) ◽  
pp. 1631-1640 ◽  
Author(s):  
Patanachai Janthon ◽  
Sergey M. Kozlov ◽  
Francesc Viñes ◽  
Jumras Limtrakul ◽  
Francesc Illas
Keyword(s):  
Transition Metals ◽  
Density Functionals ◽  
Bulk Properties
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