Ground‐state properties of alkali dimers and their cations (including the elements Li, Na, and K) from ab initio calculations with effective core polarization potentials

1984 ◽  
Vol 80 (7) ◽  
pp. 3311-3320 ◽  
Author(s):  
Wolfgang Müller ◽  
Wilfried Meyer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Core Polarization ◽  
Ground State Properties ◽  
Alkali Dimers

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

1995 ◽  
Vol 408 ◽  
Author(s):  
Bala Ramalingam ◽  
Michael E. McHenry ◽  
Warren M. Garrison ◽  
James M. MacLaren
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Manganese Sulfide ◽  
Structure And Properties ◽  
Host Matrix ◽  
Inclusion Phase ◽  
Equilibrium Lattice Constant ◽  
Volume Curve ◽  
Titanium Carbosulfide

AbstractTitanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

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

Ground‐state properties of alkali dimers XY (X, Y=Li to Cs)

1986 ◽  
Vol 84 (9) ◽  
pp. 5007-5012 ◽  
Author(s):  
G. Igel‐Mann ◽  
U. Wedig ◽  
P. Fuentealba ◽  
H. Stoll
Keyword(s):  
Ground State ◽  
Ground State Properties ◽  
Alkali Dimers

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.

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

2019 ◽  
Vol 27 (2) ◽  
pp. 194-201
Author(s):  
N.A. Noor ◽  
M. Rashid ◽  
Q. Mahmood ◽  
B. Ul Haq ◽  
M.A. Naeem ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State
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