Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

2009 ◽  
Vol 80 (9) ◽  
Author(s):  
Xing-Qiu Chen ◽  
C. L. Fu ◽  
C. Franchini ◽  
R. Podloucky
Keyword(s):  
Density Functional ◽  
Density Functional Calculation ◽  
Magnetic Structures ◽  
Electronic And Magnetic Structures ◽  
Hybrid Density Functional

ELEMENTAL AND MIXED ACTINIDE DIOXIDES: AN AB INITIO STUDY

2012 ◽  
Vol 11 (03) ◽  
pp. 611-629 ◽  
Author(s):  
LI MA ◽  
RAYMOND ATTA-FYNN ◽  
ASOK K. RAY
Keyword(s):  
Density Functional ◽  
Band Gaps ◽  
Qualitative Description ◽  
Functional Theory ◽  
Magnetic Structures ◽  
Lattice Constants ◽  
Hartree Fock ◽  
Ground State Structures ◽  
Hybrid Density Functional ◽  
Theoretical Results

We present a systematic study of the electronic, geometric, and magnetic properties of the actinide dioxides, UO2 , PuO2 , AmO2 , U0.5Pu0.5O2 , U0.5Am0.5O2 and Pu0.5Am0.5O2 . For UO2 , PuO2 and AmO2 , both density functional and hybrid density functional theory (DFT and HDFT) have been used. The fractions of exact Hartree–Fock (HF) exchange chosen were 25% and 40% for the hybrid density functional. For U0.5Pu0.5O2 , U0.5Am0.5O2 and Pu0.5Am0.5O2 , only HDFT with 40% exact HF exchange was used. Each compound has been studied at the nonmagnetic, ferromagnetic and anti-ferromagnetic configurations, with and without spin–orbit coupling (SOC). The lattice parameters, magnetic structures, bulk moduli, band gaps and density of states have been computed and compared to available experimental data and other theoretical results. Pure DFT fails to provide a satisfactory qualitative description of the electronic and magnetic structures of the actinide dioxides. On the other hand, HDFT performs very well in the prediction and description of the properties of the actinide dioxides. Our total energy calculations clearly indicate that the ground-state structures are anti-ferromagnetic for all actinide dioxides considered here. The lattice constants and the band gaps expand with an increase of HF exchange in HDFT. The influence of SOC is found to be significant.

ELECTRONIC STRUCTURE AND MAGNETISM OF NixMn1-x ALLOYS

2009 ◽  
Vol 23 (05) ◽  
pp. 689-698 ◽  
Author(s):  
C. JING ◽  
Y. F. QIAO ◽  
Z. LI ◽  
J. P. CHEN ◽  
S. X. CAO ◽  
...  
Keyword(s):  
Density Functional ◽  
First Principle ◽  
Augmented Plane Wave ◽  
Magnetic Structures ◽  
Antiferromagnetic Ordering ◽  
Electronic And Magnetic Structures ◽  
Ferromagnetic Ordering ◽  
Linearized Augmented Plane Wave ◽  
Ferrimagnetic Ordering ◽  
Good Agreement

The electronic and magnetic structures of both bcc and fcc ordered Ni x Mn 1-x alloys, with x = 0, 0.25, 0.5, 0.75, and 1, are performed using the first principle linearized augmented plane-wave (LAPW) method within the framework of local spin-density functional approximation (LSDA). It is shown that fcc Ni x Mn 1-x with x = 1, 0.75 is ferromagnetic ordering, which is in good agreement with the experiments. At the equiatomic composition of Ni x Mn 1-x with x = 0.5, it is antiferromagnetic ordering. With the lower Ni composition, it presents ferrimagnetic and antiferromagnetic ordering, respectively. For bcc Ni x Mn 1-x with both rich Ni and rich Mn composition, however, it presents ferromagnetic and ferrimagnetic ordering, respectively. At the equiatomic Ni x Mn 1-x with x = 0.5, it presents ferromagnetic ordering.

Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

2007 ◽  
Vol 75 (2) ◽  
Author(s):  
A. Sanna ◽  
G. Profeta ◽  
A. Floris ◽  
A. Marini ◽  
E. K. U. Gross ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation
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