scholarly journals Magnetic ground state of superconductingEu(Fe0.88Ir0.12)2As2: A combined neutron diffraction and first-principles calculation study

2015 ◽  
Vol 91 (6) ◽  
Author(s):  
W. T. Jin ◽  
Wei Li ◽  
Y. Su ◽  
S. Nandi ◽  
Y. Xiao ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculation ◽  
Magnetic Ground State

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 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

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

scholarly journals Investigating the magnetic ground state of the skyrmion host material Cu2OSeO3 using long-wavelength neutron diffraction

AIP Advances ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 125228
Author(s):  
K. J. A. Franke ◽  
P. R. Dean ◽  
M. Ciomaga Hatnean ◽  
M. T. Birch ◽  
D. D. Khalyavin ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ground State ◽  
Host Material ◽  
Magnetic Ground State ◽  
Long Wavelength

First-Principles Study of 3D Transition Metal Doped Single-Layer Graphene

2020 ◽  
Vol 984 ◽  
pp. 82-87
Author(s):  
Bao Zhu Wang ◽  
Sheng Tang ◽  
Tong Wei ◽  
Jie Ren ◽  
Min Wang
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
First Principles Calculation ◽  
Single Layer Graphene ◽  
Impurity Level ◽  
Layer System ◽  
Magnetic Ground State ◽  
Metal Doped

The electronic structure and magnetic properties of C atoms in Co, Ni-substituted graphene single-layers were studied by first-principles calculation method based on density functional theory. The study found that the pure graphene single-layer is an insulator, does not have magnetism, and we found that the doping of Co and Ni atoms alone does not make the system magnetic. Both Co and Ni atoms are capable of generating impurity levels in the graphene single-layer system. The impurity level of Co atom doping is 0.75 eV below the Fermi level, and the impurity level of Ni atom doping is 0.4 eV above the Fermi level. Studies on the coupling doping of Co and Ni atoms show that two different distance Co atoms or Ni atoms in the graphene single-layer are not always ferromagnetically coupled, and a stable magnetic ground state cannot be obtained. It can produce different magnetic ground states by controlling different doping distances, thus we provide one new way to control the spin properties.

scholarly journals The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene

AIP Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 055704 ◽  
Author(s):  
Jia-Xing Han ◽  
Guo-Hua Zhong ◽  
Xiao-Hui Wang ◽  
Xiao-Jia Chen ◽  
Hai-Qing Lin
Keyword(s):  
Ground State ◽  
First Principles ◽  
Magnetic Ground State

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.

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