Ab Initio Theory of the Ground State Properties of Ordered and Disordered Alloys and the Theory of Ordering Processes in Alloys

1986 ◽  
Vol 81 ◽  
Author(s):  
G. Malcolm Stocks ◽  
D.M. Nicholson ◽  
F.J. Pinski ◽  
W.H. Butler ◽  
P. Sterne ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Antiphase Boundary ◽  
Functional Theory ◽  
Ordered Structures ◽  
Distant Future ◽  
Disordered Alloys ◽  
Ground State Properties ◽  
Ab Initio Theory ◽  
Method Approach

AbstractWe review some of the advances in the calculation of the electronic structure and energetics of ordered and disordered alloys that hold out the possibility of obtaining, in thenot-too-distant future, an ab initio theory of ordering and phase stability in alloys. In particular, we focus on the calculation of the ground state properties of Ni3Al and discuss the competition between the Li2 and D022 ordered structures. We review the ab initio concentration functional theory of ordering developed by Gyorffy and Stocks and its application to the short-range-ordered solid-solution state in CucPd1-c alloys. Finally, we review the generalized perturbation method approach to calculation of multisite interchange potentials in Ni3Al, Pd3V, and Al3Ti and again discuss L12/D022 competition as well as antiphase boundary energies in Ni3Al.

scholarly journals Ground-state properties of Na2IrO3 determined from an ab initio Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions

2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Tsuyoshi Okubo ◽  
Kazuya Shinjo ◽  
Youhei Yamaji ◽  
Naoki Kawashima ◽  
Shigetoshi Sota ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ground State Properties

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.

The Effect of N Vacancy on GaN Doped by Fe

2012 ◽  
Vol 463-464 ◽  
pp. 560-564
Author(s):  
Yu Feng Wang ◽  
Chong Yang ◽  
Ting Ting Guo
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ground State ◽  
Density Functional ◽  
Fe Doping ◽  
Functional Theory

Using general graduated approximation (GGA) of the ab-initio based on density functional theory (DFT), three models of possible double Fe doping GaN and three models of possible N vacancy and double Fe codoping GaN were calculated. The results show that in the three models of double Fe doping GaN, the energies of antiferromagnetism (AFM) are lower than the ones of ferromagnetism (FM), which shows that the ground state of Fe doping GaN will be AFM, this agrees on the conclusion of literature [15]. After adding vacancies 2 and 3 respectively, we found a ferrimagnetic (FIM) ground state. But after adding vacancy 1, the ground state was still AFM.

scholarly journals Effect of the electropositive elements A = Sc, La, and Ce on the microscopic dynamics of AV2Al20

2014 ◽  
Vol 16 (48) ◽  
pp. 27119-27133 ◽  
Author(s):  
Michael Marek Koza ◽  
Andreas Leithe-Jasper ◽  
Erik Sischka ◽  
Walter Schnelle ◽  
Horst Borrmann ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Ground State ◽  
Lattice Thermal Conductivity ◽  
Neutron Spectroscopy ◽  
Cage Compound ◽  
Ground State Properties ◽  
Phonon Renormalization ◽  
Microscopic Dynamics

Neutron spectroscopy andab initiocalculations indicate the apparent glass-like lattice thermal conductivityκlof the nano-cage compound ScV2Al20as an effect of phonon renormalization predetermined by the crystal’s ground state properties.

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