Ab initio investigation of ground-state properties of group-12 fluorides

2014 ◽  
Vol 114 (14) ◽  
pp. 943-951 ◽  
Author(s):  
Susan Torabi ◽  
Lukas Hammerschmidt ◽  
Elena Voloshina ◽  
Beate Paulus
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ground State Properties ◽  
Group 12

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 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.

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.

Ground state properties of cesium dimers from ab initio pseudopotential approaches

1989 ◽  
Vol 90 (12) ◽  
pp. 7306-7312 ◽  
Author(s):  
I. Moullet ◽  
Wanda Andreoni ◽  
P. Giannozzi
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ground State Properties
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