First-principles exchange interactions between ferromagnetic and antiferromagnetic films: Co on NiMn, a case study

1998 ◽  
Vol 83 (11) ◽  
pp. 7225-7227 ◽  
Author(s):  
T. C. Schulthess ◽  
W. H. Butler
Keyword(s):  
First Principles ◽  
Exchange Interactions

scholarly journals A Framework for Identifying Sequences of Interactions That Cause Usability Problems in Collaborative Systems

Electronics ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 388
Author(s):  
Santos Bringas ◽  
Rafael Duque ◽  
Alicia Nieto-Reyes ◽  
Cristina Tîrnăucă ◽  
José Luis Montaña
Keyword(s):  
Exchange Interactions ◽  
Smartphone Application ◽  
Collaborative Systems ◽  
Software Support ◽  
Shared Spaces ◽  
Usability Problems ◽  
Sport Betting ◽  
Awareness Information ◽  
Collaborative Activities

Collaborative systems support shared spaces, where groups of users exchange interactions. In order to ensure the usability of these systems, an intuitive interactions’ organization and that each user has awareness information to know the activity of others are necessary. Usability laboratories allow evaluators to verify these requirements. However, laboratory usability evaluations can be problematic for reproducing mobile and ubiquitous contexts, as they restrict the place and time in which the user interacts with the system. This paper presents a framework for building software support that it collects human–machine interactions in mobile and ubiquitous contexts and outputs an assessment of the system’s usability. This framework is constructed through learning that is based on neural networks, identifying sequences of interactions related to usability problems when users carry out collaborative activities. The paper includes a case study that puts the framework into action during the development process of a smartphone application that supports collaborative sport betting.

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

scholarly journals Magnetic exchange interactions inBaMn2As2: A case study of theJ1-J2-JcHeisenberg model

2011 ◽  
Vol 84 (9) ◽  
Author(s):  
D. C. Johnston ◽  
R. J. McQueeney ◽  
B. Lake ◽  
A. Honecker ◽  
M. E. Zhitomirsky ◽  
...  
Keyword(s):  
Exchange Interactions ◽  
Magnetic Exchange

Magnetic exchange interactions and antiferromagnetism ofATcO3(A=Ca, Sr, Ba) studied from first principles

2012 ◽  
Vol 85 (13) ◽  
Author(s):  
V. S. Borisov ◽  
I. V. Maznichenko ◽  
D. Böttcher ◽  
S. Ostanin ◽  
A. Ernst ◽  
...  
Keyword(s):  
First Principles ◽  
Exchange Interactions ◽  
Magnetic Exchange

scholarly journals Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

2018 ◽  
Vol 97 (18) ◽  
Author(s):  
Manh Cuong Nguyen ◽  
Valentin Taufour ◽  
Sergey L. Bud'ko ◽  
Paul C. Canfield ◽  
Vladimir P. Antropov ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations

First-principles studies of the elastic and magnetic properties of monolayer CrN

2021 ◽  
Author(s):  
Tai Ma ◽  
Jia Wang ◽  
Xu Li ◽  
Min Pu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
Strain Analysis ◽  
Exchange Interactions ◽  
Potential Method ◽  
Graphene Monolayer ◽  
Electronic Band ◽  
Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

2010 ◽  
Vol 154-155 ◽  
pp. 124-129
Author(s):  
Zhen Zhen Weng ◽  
Zhi Gao Huang ◽  
Wen Xiong Lin
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Exchange Interactions ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ferromagnetic Exchange ◽  
Ferromagnetic Ground State ◽  
Doped Zno ◽  
Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

First-principles Study of the Electronic Structure and Local Moment Interactions in PuAm Alloy

2008 ◽  
Vol 1104 ◽  
Author(s):  
Myung Joon Han ◽  
Xiangang Wan ◽  
Sergej Y Savrasov
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Local Density ◽  
Exchange Interactions ◽  
Kondo Lattice ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Self Consistent ◽  
5F Electrons ◽  
Zero Moment

AbstractExpected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.

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