First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo

1983 ◽  
Vol 28 (10) ◽  
pp. 5480-5486 ◽  
Author(s):  
C. -L. Fu ◽  
K. -M. Ho
Keyword(s):  
Transition Metals ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculation ◽  
Ground State Properties

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, structural and ground state properties of 3d transition metal mononitrides: A first principles study

2013 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
M. Santhosh ◽  
G. Sudha Priyanga ◽  
A. T. Asvini Meenaatci ◽  
S. Kanagaprabha
Keyword(s):  
Transition Metal ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Properties

First Principles Calculation of Ground State and Electronic Properties of C and Si

1987 ◽  
Vol 35 (5) ◽  
pp. 706-709 ◽  
Author(s):  
P E van Camp ◽  
V E van Doren ◽  
J T Devreese
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculation

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

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