Theoretical prediction of two-dimensional CrOF sheet as a ferromagnetic semiconductor or a half-metal
Tiantian Xiao,Guo Wang,Yi Liao +2 more
TLDR
In this paper, the two-dimensional chromium oxide fluoride CrOF sheet was studied based on density functional theory and it was shown that the CrOF is an intrinsic ferromagnetic semiconductor.About:
This article is published in Chemical Physics.The article was published on 2018-09-24 and is currently open access. It has received 19 citations till now. The article focuses on the topics: Curie temperature & Half-metal.read more
Citations
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Intrinsic Van Der Waals Magnetic Materials from Bulk to the 2D Limit: New Frontiers of Spintronics.
TL;DR: The current status of characterization and tuning of the magnetic properties of 2D vdW magnets, particularly the atomic-layer thickness, is presented and various state-of-the-art optical and electrical techniques have been applied to reveal the magnetic states.
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Recent progress on 2D magnets: Fundamental mechanism, structural design and modification
TL;DR: In this article, the essential progress on 2D magnetology is reviewed, with an emphasis on the current understanding of the magnetic exchange interaction, the databases of 2D magnets, and the modification strategies for modulation of magnetism.
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Prediction of a two-dimensional high-TC f-electron ferromagnetic semiconductor
TL;DR: In this paper, an exotic 2D FMS based on rare-earth ions with f-electrons, a GdI2 monolayer, is predicted to have a large magnetization (8 μB f.u.−1), whose ferromagnetism can survive near room temperature (241 K) with a small exfoliation energy from its layered van der Waals (vdW) bulk.
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Coupling a Crystal Graph Multilayer Descriptor to Active Learning for Rapid Discovery of 2D Ferromagnetic Semiconductors/Half-Metals/Metals
TL;DR: A crystal graph multilayer descriptor using the elemental property is proposed, with which ML models achieve prediction accuracy over 90% on thermodynamic stability, magnetism, and bandgap, and this study provides dozens of compelling FM candidates for future spintronics.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Graphene: Status and Prospects
TL;DR: This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.
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Influence of the exchange screening parameter on the performance of screened hybrid functionals.
TL;DR: This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional and recommends a new version of HSE with the screened parameter omega=0.11 bohr(-1) for further use.
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First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures
TL;DR: In this article, the tetragonal to orthorhombic ferroelastic phase transition between rutile- and CaCl-type phonon modes at high pressures is studied using first-principles calculations and the Landau free-energy expansion.