Journal ArticleDOI
Magnetic order-dependent phonon properties in 2D magnet CrI3
TLDR
In this article, the authors carried out a systematic theoretical study on how spin affects the phononic properties of CrI3 monolayers and found that the frequencies of two infrared-active (IR) modes are significantly influenced by the magnetic configuration.Abstract:
We carried out a systematic theoretical study on how spin affects the phononic properties of CrI3 monolayers. We find that the frequencies of two infrared-active (IR) modes are significantly influenced by the magnetic configuration. Thus an IR spectrum may be applied to identify the magnetic order by utilizing the spin–lattice correlation. The thermal expansion coefficients are 2.21, 3.35 and −5.58 × 10−6 K−1 for ferromagnetic (FM), antiferromagnetic (AFM) and paramagnetic (PM) phases at 30 K, because of the competition between the modes with negative and positive Gruneisen constants. Furthermore, the lattice thermal conductivity is also sensitive to the magnetic phase, which is attributed to the spin-dependent lattice anharmonicity. Our results provide fundamental insights into the spin–lattice coupling and clarify the potential of a spintronic monolayer as a thermal switching device for active heat flow control.read more
Citations
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Phonon properties of biphenylene monolayer by first-principles calculations
TL;DR: In this paper , the properties of optical and acoustic phonons in monolayer biphenylene were investigated, combining the first-principles calculations and theoretical analysis, and it was shown that the inconsistent speed of motion and different intensities of hybridization between these inequivalent carbon atoms should take responsibility for the direction dependent thermal and elastic properties in biphenylon.
Journal ArticleDOI
Regulating the thermal conductivity of monolayer MnPS3 by a magnetic phase transition.
TL;DR: In this paper , it was shown that magnetic phase transitions can lead to a significant change in the thermal conductivity of monolayer MnPS3, and the subsequent analyses demonstrate that this regulation originates from the change in lattice parameter, bonding interaction and phonon anharmonicity.
Journal ArticleDOI
Notable effect of magnetic order on the phonon transport in semi-hydrogenated graphene
TL;DR: In this article , the authors investigated how the coupling between magnetic order and lattice vibration affects the thermal transport by using first-principles calculations and the phonon Boltzmann transport equation.
Journal ArticleDOI
Negative thermal expansion of two-dimensional magnets
TL;DR: In this paper , the authors extended the theory of thermal expansion by including the contribution from magnons to the Helmholtz free energy of a two-dimensional magnet CrBr3 at low-temperatures.
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Giant thermal switching in ferromagnetic VSe2 with programmable switching temperature.
TL;DR: In this paper , the authors reported a giant thermal switching ratio of 12, much higher than previously reported values, in monolayer 2H-VSe2 above room temperature.
References
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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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
Bevin Huang,Genevieve Clark,Efrén Navarro-Moratalla,Dahlia R. Klein,Ran Cheng,Kyle L. Seyler,Ding Zhong,E. R. Schmidgall,Michael A. McGuire,David Cobden,Wang Yao,Di Xiao,Pablo Jarillo-Herrero,Xiaodong Xu +13 more
TL;DR: Xu et al. as mentioned in this paper used magneto-optical Kerr effect microscopy to show that monolayer chromium triiodide (CrI3) is an Ising ferromagnet with out-of-plane spin orientation.
Journal ArticleDOI
Small molecule drug screening in Drosophila identifies the 5HT2A receptor as a feeding modulation target
TL;DR: This work used Drosophila melanogaster larvae to develop a high-throughput whole organism screen for drugs that modulate food intake and identified the serotonin (5-hydroxytryptamine or 5-HT) receptor antagonist metitepine as a potent anorectic drug.