scholarly journals New parametrization of Skyrme's interaction for regularized multireference energy density functional calculations

2012 ◽  
Vol 86 (5) ◽  
Author(s):  
K. Washiyama ◽  
K. Bennaceur ◽  
B. Avez ◽  
M. Bender ◽  
P.-H. Heenen ◽  
...  
Keyword(s):  
Energy Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Density Functional

The Studies of ScB2 (0001) Surfaces from the First-Principles

2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Structures ◽  
Charge Accumulation ◽  
Total Energy Density ◽  
Energy Density Functional

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

scholarly journals Energy-density-functional calculations including proton-neutron mixing

2013 ◽  
Vol 88 (6) ◽  
Author(s):  
Koichi Sato ◽  
Jacek Dobaczewski ◽  
Takashi Nakatsukasa ◽  
Wojciech Satuła
Keyword(s):  
Energy Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Density Functional

scholarly journals Intermediate Band Studies of Substitutional V2+, Cr2+, and Mn2+ Defects in ZnTe Alloys

2020 ◽  
Vol 10 (24) ◽  
pp. 8937
Author(s):  
Jen-Chuan Tung ◽  
Bang-Wun Lin ◽  
Po-Liang Liu
Keyword(s):  
Energy Density ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Emission Spectra ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Intermediate Band ◽  
Jahn Teller

We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys. The intermediate band states of substitutional transition metal defects of TM2+xZn1−xTe (TM = V, Cr, Mn) alloys are examined as their atomic, structural, and electronic analysis. Our findings show that the scissor-corrected transitions due to Jahn-Teller effects lead to the wavelengths 2530 nm and 2695 nm in the emission spectra. Our findings agree with previously reported experimental results.

scholarly journals Octupole correlations in light actinides from the interacting boson model based on the Gogny energy density functional

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
K. Nomura ◽  
R. Rodríguez-Guzmán ◽  
Y. M. Humadi ◽  
L. M. Robledo ◽  
J. E. García-Ramos
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Interacting Boson Model ◽  
Energy Density Functional ◽  
Model Based ◽  
Boson Model

Microscopic 6 Li- 28 Si potential from the energy-density functional theory

2008 ◽  
Vol 84 (5) ◽  
pp. 52001 ◽  
Author(s):  
S. Hossain ◽  
M. N. A. Abdullah ◽  
A. S. B. Tariq ◽  
M. A. Uddin ◽  
A. K. Basak ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Energy Density Functional ◽  
Functional Theory
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