Electronic structure and ground-state properties of alkali-metal oxides–Li2O, Na2O, K2O and Rb2O: A first-principles study

2007 ◽  
Vol 396 (1-2) ◽  
pp. 124-131 ◽  
Author(s):  
R.D. Eithiraj ◽  
G. Jaiganesh ◽  
G. Kalpana
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Oxides ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Properties

FIRST-PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND GROUND-STATE PROPERTIES OF ALKALI-METAL SELENIDES AND TELLURIDES (M2A)[M: Li, Na, K; A: Se, Te]

2009 ◽  
Vol 23 (25) ◽  
pp. 5027-5037 ◽  
Author(s):  
R. D. EITHIRAJ ◽  
G. JAIGANESH ◽  
G. KALPANA
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Bulk Modulus ◽  
Ground State ◽  
First Principles ◽  
Lattice Parameter ◽  
Ground State Properties ◽  
Equilibrium Lattice Parameter ◽  
Bandgap Semiconductors ◽  
Metal Selenides

First-principles calculations have been performed to investigate the electronic structure and ground-state properties of alkali-metal Selenides (M2Se) and Tellurides (M2Te) [ M: Li, Na, K ] using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method. The exchange correlation energy is described within the local density approximation (LDA) using the von Barth and Hedin parameterization scheme. At ambient conditions, these compounds are found to crystallize in the face center cubic antifluorite (anti- CaF 2-type) structure. Ground-state properties such as total energy, equilibrium lattice parameter, and bulk modulus are calculated for these compounds. The calculated equilibrium lattice parameter is in agreement with experimental result. From the electronic structure calculations, we find that Li 2 Se , Li 2 Te , K 2 Se , and K 2 Te are indirect bandgap semiconductors, whereas Na 2 Se and Na 2 Te are direct bandgap semiconductors. The present results are compared with the earlier results of series of alkali-metal sulfides (M2S) and alkali-metal oxides ( M 2 O ), allowing us to make predictions about the total energy, bulk modulus, valence-band width, and bandgap behavior of the rest of the alkali-chalcogenide crystals.

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 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.

scholarly journals First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

2021 ◽  
Author(s):  
Md. Didarul Islam Bhuyan ◽  
Rana Hossain ◽  
Ferdous Ara ◽  
Mohammed Abdul Basith
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Magnetic Behavior ◽  
Double Perovskite ◽  
First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

scholarly journals First-principles study of ground-state properties and high pressure behavior of ThO2

2010 ◽  
Vol 399 (2-3) ◽  
pp. 181-188 ◽  
Author(s):  
Bao-Tian Wang ◽  
Hongliang Shi ◽  
Wei-Dong Li ◽  
Ping Zhang
Keyword(s):  
High Pressure ◽  
Ground State ◽  
First Principles ◽  
Pressure Behavior ◽  
First Principles Study ◽  
Ground State Properties
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