Ground state properties of LiNbO3 from first-principles calculations

2015 ◽  
Author(s):  
S. K. Tripathy ◽  
Gupteswar Sahu
Keyword(s):  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
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.

Extension of a New Semiempirical Method (BFS) and the Study of Ground State Properties of Binary Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
Guillermo Bozzolo ◽  
John Ferrante
Keyword(s):  
Ground State ◽  
First Principles ◽  
Binary Alloys ◽  
Local Environment ◽  
Semiempirical Method ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Ground State Properties ◽  
Ordered Alloys ◽  
Binary Compounds

ABSTRACTWe extend the method of Bozzolo, Ferrante and Smith (BFS) for the study of alloy energetics to include a description of the local environment in specific ordered structures. The concept of bond-diagrams is introduced and applied to fcc binary compounds. A simple example of the parameterization of the bond-diagrams is done with reference to available first-principles calculations of Ni-Pt ordered alloys.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

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