Phase instability of magnetic ground state in antiperovskite Mn3ZnN: Giant magnetovolume effects related to magnetic structure

2012 ◽  
Vol 111 (7) ◽  
pp. 07A904 ◽  
Author(s):  
T. Hamada ◽  
K. Takenaka
Keyword(s):  
Magnetic Structure ◽  
Ground State ◽  
Magnetic Ground State ◽  
Phase Instability

scholarly journals Magnetic Structure of UO2 and NpO2 by First-Principle Methods

2018 ◽  
Author(s):  
James Pegg ◽  
Ashley E. Shields ◽  
Mark T. Storr ◽  
Andrew S. Wills ◽  
David Scanlon ◽  
...  
Keyword(s):  
Magnetic Structure ◽  
Ground State ◽  
Computational Models ◽  
Radioactive Decay ◽  
High Accuracy ◽  
Magnetic Ground State ◽  
Magnetic Structures ◽  
Band Structure Calculations ◽  
Antiferromagnetic Ground State ◽  
Structure Calculations

The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

scholarly journals Magnetic Structure of UO2 and NpO2 by First-Principle Methods

2018 ◽  
Author(s):  
James Pegg ◽  
Ashley E. Shields ◽  
Mark T. Storr ◽  
Andrew S. Wills ◽  
David Scanlon ◽  
...  
Keyword(s):  
Magnetic Structure ◽  
Ground State ◽  
Computational Models ◽  
Radioactive Decay ◽  
High Accuracy ◽  
Magnetic Ground State ◽  
Magnetic Structures ◽  
Band Structure Calculations ◽  
Antiferromagnetic Ground State ◽  
Structure Calculations

The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

scholarly journals Magnetic Structure of UO2 and NpO2 by First-Principle Methods

2018 ◽  
Author(s):  
James T. Pegg ◽  
Ashley E. Shields ◽  
Mark T. Storr ◽  
Andrew S. Wills ◽  
David O. Scanlon ◽  
...  
Keyword(s):  
Magnetic Structure ◽  
Ground State ◽  
Computational Models ◽  
Radioactive Decay ◽  
High Accuracy ◽  
Magnetic Ground State ◽  
Magnetic Structures ◽  
Band Structure Calculations ◽  
Antiferromagnetic Ground State ◽  
Structure Calculations

The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

Magnetic ground state and exchange interactions in the Ising chain ferromagnet CoNb2O6

2021 ◽  
Vol 103 (6) ◽  
Author(s):  
Subhash Thota ◽  
Sayandeep Ghosh ◽  
Maruthi R ◽  
Deep C. Joshi ◽  
Rohit Medwal ◽  
...  
Keyword(s):  
Ground State ◽  
Exchange Interactions ◽  
Ising Chain ◽  
Magnetic Ground State

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals Anomalous Magnetic Ground State in anLaAlO3/SrTiO3Interface Probed by Transport through Nanowires

2014 ◽  
Vol 113 (21) ◽  
Author(s):  
A. Ron ◽  
E. Maniv ◽  
D. Graf ◽  
J.-H. Park ◽  
Y. Dagan
Keyword(s):  
Ground State ◽  
Magnetic Ground State

scholarly journals Investigation of a Structural Phase Transition and Magnetic Structure of Na2BaFe(VO4)2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

2017 ◽  
Vol 56 (24) ◽  
pp. 14842-14849 ◽  
Author(s):  
Liurukara D. Sanjeewa ◽  
Vasile O. Garlea ◽  
Michael A. McGuire ◽  
Matthias Frontzek ◽  
Colin D. McMillen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Magnetic Structure ◽  
Structural Phase Transition ◽  
Ground State ◽  
Structural Phase ◽  
Ferromagnetic Ground State

Crystallographic structure and magnetic ground state of CeSix

1992 ◽  
Vol 104-107 ◽  
pp. 657-658 ◽  
Author(s):  
H.M. Murphy ◽  
K.U. Neumann ◽  
D. Visser ◽  
K.R.A. Ziebeck
Keyword(s):  
Ground State ◽  
Crystallographic Structure ◽  
Magnetic Ground State

μSR study of the ground-state magnetic structure in CeRh2Si2

2000 ◽  
Vol 289-290 ◽  
pp. 32-37 ◽  
Author(s):  
Y Yamamoto ◽  
S Kawarazaki ◽  
Y Miyako ◽  
K Nishiyama ◽  
K Nagamine
Keyword(s):  
Magnetic Structure ◽  
Ground State

Resonant X-ray scattering as a probe of the valence and magnetic ground state and excitations in Pr0.6Ca0.4MnO3

2004 ◽  
Vol 345 (1-4) ◽  
pp. 6-10 ◽  
Author(s):  
S. Grenier ◽  
K.J. Thomas ◽  
Young-June Kim ◽  
J.P. Hill ◽  
Doon Gibbs ◽  
...  
Keyword(s):  
Ground State ◽  
Magnetic Ground State ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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