Electronic structure and the ground-state properties of cobalt antimonide skutterudites: Revisited with different theoretical methods

2012 ◽  
Vol 210 (1) ◽  
pp. 131-139 ◽  
Author(s):  
Lukas Hammerschmidt ◽  
Sabine Schlecht ◽  
Beate Paulus
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Theoretical Methods ◽  
Ground State Properties ◽  
Cobalt Antimonide

Ground state properties and electronic structure of high Tc superconductors

1988 ◽  
Vol 153-155 ◽  
pp. 1215-1216 ◽  
Author(s):  
G. Malcolm Stocks ◽  
W.M. Temmerman ◽  
Z. Szotek ◽  
G.Y. Guo ◽  
P.J. Durham
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
High Tc Superconductors ◽  
High Tc ◽  
Ground State Properties

scholarly journals Pro-aromatic bisphenaleno-thieno[3,2-b]thiophene versus anti-aromatic bisindeno-thieno[3,2-b]thiophene: different ground-state properties and applications in field-effect transistors

2015 ◽  
Vol 51 (67) ◽  
pp. 13178-13180 ◽  
Author(s):  
Xueliang Shi ◽  
Sangsu Lee ◽  
Minjung Son ◽  
Bin Zheng ◽  
Jingjing Chang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Ground State ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Aromatic Molecule ◽  
Ground State Properties

A pro-aromatic molecule BPT-TIPS displayed different ground-state electronic structure and physical properties from its anti-aromatic counterpart S2-TIPS.

Electronic Structure and Ground State Properties of A4[Ag4O4] (A=Na, K and Rb): A First-Principles Study

2013 ◽  
Vol 665 ◽  
pp. 43-48
Author(s):  
Rajagopalan Umamaheswari ◽  
M. Yogeswari ◽  
G. Kalpana
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
First Principles Calculation ◽  
Partial Density ◽  
Electronic Band ◽  
Ground State Properties

The first-principles calculation within density functional theory is used to study in detail the electronic structure and ground state properties of alkali-metal oxoargenates A4[Ag4O4] (A= Na, K and Rb). The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameter, c/a ratio, bulk modulus and cohesive energy. The theoretically calculated equilibrium lattice constants values are in well agreement with the available experimental values. The electronic band structures, total and partial density of states are calculated. The result of electronic band structure shows that the KAgO and RbAgO are direct band gap semiconductors with their gap lying between the Γ-Γ points, whereas NaAgO is found to be an indirect band gap semiconductor with its gap lying between Z-Γ points.

ELECTRONIC STRUCTURE AND GROUND STATE PROPERTIES OF NON-MAGNETIC NiPt SYSTEMS

2003 ◽  
Vol 17 (25) ◽  
pp. 4447-4456 ◽  
Author(s):  
DURGA PAUDYAL ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Ground State ◽  
Cohesive Energy ◽  
Formation Energy ◽  
Relativistic Correction ◽  
Orbital Method ◽  
High Concentration ◽  
Charge Neutrality ◽  
Ground State Properties

We have studied the electronic properties like density of states and band structures and also the ground state properties like formation energy, cohesive energy, bulk modulus and structural energy of NiPt system using the linearized muffin-tin orbital method introduced by Andersen.1,2 In an earlier communication we had argued that both charge neutrality and scalar relativistic corrections are very important for the high concentration of Pt alloys. The calculations here, were, therefore, carried out with charge neutrality as well as with and without scalar relativistic correction for comparison.

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