Tunable spin states in the two-dimensional magnet CrI3.
Reads0
Chats0
TLDR
This work builds for the first time a substantial magnetic phase diagram under lateral strain and charge doping, the two factors that are easily modulated in single-layer CrI3via substrate and gating controls, and finds that the phase transition under compressive strain is insensitive to Charge doping, whereas the phase Transition under tensile strain is modulated by electron doping significantly.Abstract:
The recent discovery of ferromagnetic single-layer CrI3 creates ample opportunities for studying the fundamental properties and the spintronic applications of atomically thin magnets. Through first-principles calculations and model Hamiltonian simulations, here we build for the first time a substantial magnetic phase diagram under lateral strain and charge doping, the two factors that are easily modulated in single-layer CrI3via substrate and gating controls. We demonstrate that both lateral strain and charge doping efficiently change the coupling between the local spins and thus have unexpected effects on the magnetic properties of CrI3. In particular, the strain tunes the magnetic order and anisotropy: a compressive strain leads to a phase transition from a ferromagnetic insulator to an antiferromagnetic insulator, while a tensile strain can flip the magnetic orientation from off-plane to in-plane. Furthermore, we find that the phase transition under compressive strain is insensitive to charge doping, whereas the phase transition under tensile strain is modulated by electron doping significantly. Our predicted magnetic phase diagram and rationalized analysis indicate the single-layer CrI3 to be an ideal system to harness both basic magnetic physics and building blocks for magnetoelastic applications.read more
Citations
More filters
Journal ArticleDOI
Strain-tunable magnetic anisotropy in monolayer CrCl 3 , CrBr 3 , and CrI 3
Lucas Webster,Jia-An Yan +1 more
TL;DR: In this article, the authors applied the density functional theory to study the strain dependence of magnetic anisotropy energy in 2D monolayer chromium trihalides and found that the electronic band gap increases when a tensile strain is applied.
Journal ArticleDOI
Fundamental Spin Interactions Underlying the Magnetic Anisotropy in the Kitaev Ferromagnet CrI 3
Inhee Lee,Franz Utermohlen,Daniel Weber,Kyusung Hwang,Kyusung Hwang,Chi Zhang,Johan van Tol,Joshua E. Goldberger,Nandini Trivedi,P. Chris Hammel +9 more
TL;DR: The identification of the underlying exchange anisotropies opens paths toward 2D ferromagnets with higher T_{C} as well as magnetically frustrated quantum spin liquids based on Kitaev physics.
Journal ArticleDOI
Possible Kitaev Quantum Spin Liquid State in 2D Materials with S = 3 / 2
Changsong Xu,Junsheng Feng,Junsheng Feng,Mitsuaki Kawamura,Youhei Yamaji,Yousra Nahas,Sergei Prokhorenko,Yang Qi,Yang Qi,Hongjun Xiang,Hongjun Xiang,Laurent Bellaiche +11 more
TL;DR: The investigation of the Kitaev physics and possible Kitaeva QSL state in epitaxially strained Cr-based monolayers, such as CrSiTe_{3}, that rather possess a S=3/2 spin value is reported, which extends the playground of Kitaov physics and QSLs to 3d transition metal compounds.
Journal ArticleDOI
Microscopic understanding of magnetic interactions in bilayer CrI$_3$
TL;DR: In this article, a detailed microscopic analysis of the inter-layer magnetic couplings for bilayer CrI$_3$ was performed and the magnetic force response as well as total energy was estimated.
Journal ArticleDOI
The Magnetic Genome of Two-Dimensional van der Waals Materials
Qing Hua Wang,Amilcar Bedoya-Pinto,Mark Blei,Avalon H. Dismukes,Assaf Hamo,Sarah N. M. Jenkins,Maciej Koperski,Yu Liu,Qi-Chao Sun,Evan J. Telford,Hyun Ho Kim,Mathias Augustin,Uri Vool,Jiaxin Yin,Lu Hua Li,Alexey Falin,Cory Dean,Fèlix Casanova,Richard Evans,Mairbek Chshiev,Artem Mishchenko,Cedomir Petrovic,Rui He,Liu-Bin Zhao,Adam W. Tsen,Brian D. Gerardot,Mauro Brotons-Gisbert,Zurab Guguchia,Xavier Roy,Sefaattin Tongay,Ziwei Wang,M. Z. Hasan,Joerg Wrachtrup,Amir Yacoby,Albert Fert,Stuart S. P. Parkin,Kostya S. Novoselov,Pengcheng Dai,Luis Balicas,Elton J. G. Santos +39 more
TL;DR: A comprehensive review of 2D magnetism can be found in this paper , where prominent authors with expertise in complementary fields of magnetism (i.e., synthesis, device engineering, magneto-optics, imaging, transport, mechanics, spin excitations, and theory and simulations) have joined together to provide a genome of current knowledge and a guideline for future developments in 2D magnetic materials research.
References
More filters
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.