Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

2007 ◽  
Vol 75 (19) ◽  
Author(s):  
C. Franchini ◽  
R. Podloucky ◽  
J. Paier ◽  
M. Marsman ◽  
G. Kresse
Keyword(s):  
Ground State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Manganese Oxides ◽  
Ground State Properties ◽  
Hybrid Density Functional

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional

scholarly journals Ground state properties and shape evolution in Pt isotopes within the covariant density functional theory

2019 ◽  
Vol 28 (10) ◽  
pp. 1950078
Author(s):  
Y. El Bassem ◽  
M. Oulne
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Meson Exchange ◽  
Isotopic Chain ◽  
Functional Theory ◽  
Density Dependent ◽  
Covariant Density Functional Theory ◽  
Ground State Properties ◽  
Covariant Density

In this work, the ground state properties of the platinum isotopic chain, [Formula: see text]Pt are studied within the covariant density functional theory. The calculations are carried out for a large number of even–even Pt isotopes by using the density-dependent point-coupling and the density-dependent meson-exchange effective interactions. All ground state properties such as the binding energy, separation energy, two-neutron shell gap, root mean square (rms)-radii for neutrons and protons and quadrupole deformation are discussed and compared with available experimental data, and with the predictions of some nuclear models such as the Relativistic Mean Field (RMF) model with NL3 functional and the Hartree–Fock–Bogoliubov (HFB) method with SLy4 Skyrme force. The shape phase transition for Pt isotopic chain is also studied. Its corresponding total energy curves as well as the potential energy surfaces confirm the transition from prolate to oblate shapes at [Formula: see text]Pt contrary to some studies predictions and in agreement with others. Overall, a good agreement is found between the calculated and experimental results wherever available.

Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

2019 ◽  
Vol 125 (16) ◽  
pp. 165703
Author(s):  
Kodchakorn Simalaotao ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa ◽  
Jiraroj T-Thienprasert ◽  
Adisak Boonchun
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Native Defects ◽  
Hybrid Density Functional
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