scholarly journals First-principles study of magnetic ground state of quantum paraelectric EuTiO3 material

2014 ◽  
Vol 63 (8) ◽  
pp. 087502
Author(s):  
Li Cheng-Di ◽  
Zhao Jing-Long ◽  
Zhong Chong-Gui ◽  
Dong Zheng-Chao ◽  
Fang Jing-Huai
Keyword(s):  
Ground State ◽  
First Principles ◽  
Magnetic Ground State ◽  
First Principles Study ◽  
Quantum Paraelectric

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

Importance of Thermally Induced Magnetic Excitations in First-Principles Simulations of Elastic Properties of Transition Metal Alloys

2012 ◽  
Vol 190 ◽  
pp. 291-294
Author(s):  
Igor A. Abrikosov ◽  
Marcus Ekholm ◽  
Alena V. Ponomareva ◽  
Svetlana A. Barannikova
Keyword(s):  
Transition Metal ◽  
Elastic Properties ◽  
Ground State ◽  
First Principles ◽  
Magnetic Moments ◽  
Metal Alloys ◽  
Face Centered Cubic ◽  
Magnetic Ground State ◽  
Magnetic Excitations ◽  
Transition Metal Alloys

We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.

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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