We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM) adatom and the local atomic structure in the sur- rounding graphene layer, which have a dramatic effect on the effective exchange coupling between neighboring TM atoms. A strong spin-dependent hybridization between TM d and graphene 1/4 orbital states, derived from the orbital selection rule of the local lattice symmetry, is responsible for the determination of the local electronic and magnetic structure. Our results indicate that the strain can be an effective way to control the magnetism of atomic-scale nanostructures, where the reliable control of their magnetic states is a key step for the future spintronic applications.
Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal boron nitride (h-BN) monolayers using density functional theory calculations. We found that the strain can lead to switching of the magnetic state for h-BN monolayers with boron vacancy or divacancy. Our findings promise a new route for the operation of low-dimensional spintronic devices.
Vacancies in graphene lead to the appearance of localized electronic states with non-vanishing spin moments. Using a mean-field Hubbard model and an effective double-quantum dot description we investigate the influence of strain on localization and magnetic properties of the vacancy-induced states in semiconducting armchair nanoribbons. We find that the exchange splitting of a single vacancy and the singlet-triplet splitting for two vacancies can be widely tuned by applying uniaxial strain, which is crucial for spintronic applications.
The phase diagram of graphene decorated with magnetic adatoms distributed either on a single sublattice, or evenly over the two sublattices, is computed for adatom concentrations as low as $\sim1\%$. Within the framework of the $s$-$d$ interaction, we take into account disorder effects due to the random positioning of the adatoms and/or to the thermal fluctuations in the direction of magnetic moments. Despite the presence of disorder, the magnetic phases are shown to be stable down to the lowest concentration accessed here. This result agrees with several experimental observations where adatom…
The ground state properties of correlated electron systems can be extraordinarily sensitive to external stimuli, such as temperature, strain, and electromagnetic fields, offering abundant platforms for functional materials. We present a metastable and reversible photoinduced ferromagnetic transition in strained films of the doped manganite La(2/3)Ca(1/3)MnO3. Using the novel multi-messenger combination of atomic force microscopy, cryogenic scanning near-field optical microscopy, magnetic force microscopy, and ultrafast laser excitation, we demonstrate both "writing" and "erasing" of a metastab…
Using typical experimental techniques it is difficult to separate the effects of carrier density and disorder on the superconducting transition in two dimensions. Using a simple fabrication procedure based on metal layer dewetting, we have produced graphene sheets decorated with a non-percolating network of nanoscale tin clusters. These metal clusters both efficiently dope the graphene substrate and induce long-range superconducting correlations. This allows us to study the superconducting transition at fixed disorder and variable carrier concentration. We find that despite structural inhomoge…
Using the determinant quantum Monte-Carlo method, we elucidate the strain tuning of edge magnetism in zigzag graphene nanoribbons. Our intensive numerical results show that a relatively weak Coulomb interaction may induce a ferromagnetic-like behaviour with a proper strain, and the edge magnetism can be enhanced greatly as the strain along the zigzag edge increases, which provides another way to control graphene magnetism even at room temperature.
We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX$_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our {\em ab initio} calculations show that this class of compounds includes wide and narrow gap semiconductors and metals and half-metals, and that most of these compounds are magnetic. Although antiferromagnetic order is most common, ferromagnetism is predicted in MSiSe$_3$ for M= Mn, Ni, in MSiTe$_3$ for M= V, Ni, in MnGeSe$_3$, in MGeTe$_3$ for M=Cr, Mn, Ni, i…
We have performed density functional theory calculations of graphene decorated with carbon adatoms, which bind at the bridge site of a C--C bond. Earlier studies have shown that the C adatoms have magnetic moments and have suggested the possibility of ferromagnetism with high Curie temperature. Here we propose to use a gate voltage to fine tune the magnetic moments from zero to 1$μ_B$ while changing the magnetic coupling from antiferromagnetism to ferromagnetism and again to antiferromagnetism. These results are rationalized within the Stoner and RKKY models. When the SCAN meta-GGA correction …
We study the temperature dependent magnetic susceptibility of a strained graphene quantum dot by using the determinant quantum Monte Carlo method. Within the Hubbard model on a honeycomb lattice, our unbiased numerical results show that a relative small interaction $U$ may lead to a edge ferromagnetic like behavior in the strained graphene quantum dot, and a possible room temperature transition is suggested. Around half filling, the ferromagnetic fluctuations at the zigzag edge is strengthened both markedly by the on-site Coulomb interaction and the strain, especially in low temperature region…
The effects of biaxial strain on the impurity-induced magnetism in P-doped graphene (P-graphene) and N-doped silicene (N-silicene) are studied by means of spin-polarized density functional calculations, using the supercell approach. The calculations were performed for three different supercell sizes $4\times 4$, $5\times 5$, and $6\times 6$, in order to simulate three different dopant concentrations 3.1, 2.0 and 1.4 %, respectively. For both systems, the calculated magnetic moment is 1.0 $μ_B$ per impurity atom for the three studied concentrations. From the analysis of the electronic structure…
The superposition of flexoelectronic doping and topological phonons give rise to topological electronic magnetism of phonon in an inhomogeneously strained Si in the bilayer structure with metal. In case of ferromagnetic metal and Si bilayer structure, the flexoelectronic doping will also give rise to larger spin current, which will lead to large spin to charge conversion due to topological electronic magnetism of phonon. By applying a temperature difference to ferromagnetic metal/Si bilayer structure under an applied strain gradient, a large thermoelectric response can be generated. In this ex…
This article presents a design for the two-dimensional heterostructure (2DH) systems of graphane quantum dot array in graphane (GQD/Graphane), and silicene quantum dot array in silicane (SiQD/Silicane). A first-principles method was used to evaluate the deformation effect for magnetism as well as the electronic properties for the 2DH systems. The energy levels of quantum dot (QD) array and the band structure of its hydrogenated counterpart are coupling for both 2DH systems of C and Si. The hydrogenated part shares part of strain on QD array, however, the strain sharing effect is stronger in Si…
We study the magnetization of square and hexagonal graphene dots. It is shown that two classes of hexagonal dots have a second order phase transition at a critical Hubbard energy $U$, whoose value is similar to the one in bulk graphene, albeit the dots do not have a density of states proportional to the absolute value of the energy, relatively to the Dirac point. Furthermore, we show that a particular class of hexagonal dots having zig-zag edges, does not exhibit zero energy edge states. We also study the effect of uniaxial strain on the evolution of the magnetization of square dots, and find …
By first principles calculations, we demonstrate that when decorated with photochromic molecules, it is possible to use light to reversibly control the magnetic properties of a nanoscale magnetic system. The combination of a graphene-based magnetic system and a photochromic azobenzene molecule is chosen as a model system. The {\it trans} and {\it cis} isomers of the azobenzene molecule that can be converted between each other by means of photoexcitations are found to have drastically different effects on the magnetic properties of the system. The results may pave the way for the future design …
Atomically thin two dimensional magnets have given rise to emergent phenomena due to magnetic exchange and spin-orbit coupling showing a great promise for realizing ultrathin device structures. In this paper, we critically examine the magnetic properties of 2D FeS$_2$, which has been recently claimed to exhibit room temperature ferromagnetism in the (111) orientation. Our ab initio study based on collinear density functional theory has revealed the ground state as an antiferromagnetic one with an ordering temperature of around 100K along with a signature of spin-phonon coupling, which may trig…
We study composites of monodisperse ferrimagnetic nanoparticles (NPs) embedded into ferroelectric barium titanate (BTO) films. The BTO films were prepared by pulsed laser deposition. The composite consists of a stack of two BTO films sandwiching one monolayer of iron oxide NPs. We observe a magnetoelectric coupling due to strain and interface charge co-mediation between the BTO and the NPs. This is demonstrated by measurements of the magnetization as function of DC and AC electric fields.
The large epitaxial stress induced by the misfit between a triple atomic layer Fe film and an Ir(111) substrate is relieved by the formation of a dense dislocation line network. Spin-polarized scanning tunneling microscopy (SP-STM) investigations show that the strain is locally varying within the Fe film and that this variation affects the magnetic state of the system. Two types of dislocation line regions can be distinguished and both exhibit spin spirals with strain-dependent periods (ranging from 3 nm to 10 nm). Using a simple micromagnetic model, we attribute the changes of the period of t…
We investigate electric and magnetic properties of graphene with rotationally symmetric strain. The strain generates large pseudo magnetic field with alternating sign in space, which forms a strongly confined quantum dot connected to six chiral channels. The orbital magnetism, degeneracy, and channel opening can be understood from the interplay between real and pseudo magnetic field which have different parities under time reversal and mirror reflection. While the orbital magnetic response of the confined state is diamagnetic, it can be paramagnetic if there is an accidental degeneracy with op…
Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni (Ni(sub)) impurities. Ni(sub) defects are non-magnetic in flat graphene and develop a non-zero magnetic moment only in metallic nanotubes. This surprising behavior stems from the peculiar curvature dependence of the electronic structure of Ni(sub). A similar magnetic/non-magnetic transition of Ni(sub) can be expected by applying anisotropic strain to a flat …
The study of novel 2D platforms implementing magnetism in tunable van der Waals (vdW) homo- and hetero-structures paves the way to innovative spintronics and magnetic devices. In this study, we unravel the intriguing properties of few-layer Nb$_3$I$_8$ vdW nanofilms from first principles, showing how and to what extent specific magnetic orderings can be tuned using several degrees of freedom, such as film thickness, stacking geometry, and strain or even a combination of them. All these aspects are explored here, giving a comprehensive view of this novel and promising magnetic material.
Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy shows a spin moment of 1.5 $μ_B$ that increases to $\sim$2 $μ_B$ when the graphene is in tension. The changes are more dramatic under compression, in that the vacancy becomes non-magnetic when graphene is compressed more than 2%. This transition is linked to changes in the atomic structure that occurs around vacancies, and is associated with the formation of…
In a recent article, A. Chen et al. claimed that they have switched (rotated by ~90 degrees) the magnetization of the soft layer of a magnetic tunnel junction (MTJ) in a non-volatile way with volatile strain by exploiting dipole interaction with the hard layer. I show that dipole interaction cannot cause this effect and the authors' explanation cannot be correct. An alternate explanation is offered.
Two-dimensional structures that exhibit intriguing magnetic phenomena such as perpendicular magnetic anisotropy and switchable magnetization are of great interests in spintronics research. Herein, the density-functional theory studies reveal the critical impacts of strain and external gating on vacancy-induced magnetism and its spin direction in a graphene-like single layer of zinc oxide (ZnO). In contrast to the pristine and defective ZnO with an O-vacancy, the presence of a Zn-vacancy induces significant magnetic moments to its first neighboring O and Zn atoms due to the charge deficit. We f…
Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides M$_2$C (M=Hf, Nb, Sc, Ta, Ti, V, Zr), known as MXenes, has aroused increasingly attentions in nanoelectronic technology due to their unusual properties. In this paper, first-principles calculations based on density functional theory are carried out to investigate the electronic and magnetic properties of M$_2$C subjected to biaxial symmetric mechanical strai…
For nanostructured materials, strain is of fundamental importance in stabilizing a specific crystallographic phase, modifying electronic properties, and in consequence their magnetism when it applies. Here we describe a magnetic shape memory alloy in which nanostructure confinement strain influences the crystallographic phase and the electronic and magnetic properties of the resulting nanowires. We use first-principles calculations on shape memory MnAs nanostructures to study the influence of strain on crystal phases, which arises from surfaces. We show that MnAs nanowires down to two nanomete…
After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materi…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behaviour stabilizes the magnetism caused by the chemisorption being against its destruction by the pair formations. Initially flat, compressed graphene is shown to buckle spontaneously right after chemisorption …
Precise control of crystallography and magnetism in focused-ion-beam transformed iron-nickel thin films
CEITEC BUT, Brno University of Technology（布尔诺理工大学欧洲技术与创新卓越中心）；Institute of Applied Physics, TU Wien（维也纳工业大学应用物理研究所）；Institute of Physical Engineering, Brno University of Technology（布尔诺理工大学物理工程学院）
The centrosymmetric materials with hidden spin polarization are considered to be the promising candidates for realization of energy efficient spintronics systems and devices. However, the control of hidden spin polarization and resulting transport behavior is not well understood. We hypothesized that inhomogeneous strain can be the external knob to study and control hidden spin polarization. In this work, we demonstrate a strain gradient mediated symmetry breaking to discover the hidden spin polarization in centrosymmetric Si lattice. The hidden spin polarization gives rise to magnetocrystalli…
Electric-field control of magnetism via inverse magnetostrictive effect is an efficient path towards improving energy-efficient storage and sensing devices based on giant magnetoresistance effect. In this letter, we report on lateral electric-field driven strain-mediated modulation of magnetic properties in Co$/$Cu$/$Py pseudo spin valve grown on ferroelectric PMN-PT substrate. We show a decrease of the giant magnetoresistance ratio of the pseudo spin valve with increasing electric field, which is attributed to the deviation of the Co layer magnetization from the initial direction due to strai…
Controlling magnetism by electric fields offers a highly attractive perspective for designing future generations of energy-efficient information technologies. Here, we demonstrate that the magnitude of current-induced spin-orbit torques in thin perpendicularly magnetized CoFeB films can be tuned and even increased by electric field generated piezoelectric strain. Using theoretical calculations, we uncover that the subtle interplay of spin-orbit coupling, crystal symmetry, and orbital polarization is at the core of the observed strain dependence of spin-orbit torques. Our results open a path to…
The combined effects of defect-defect interaction and of uniaxial or biaxial strains of up to 10\% on the development of magnetic states on the defect-core-localized quasi-one-dimensional electronic states generated by the so-called 558 linear extended defect in graphene monolayers are investigated by means of {\it ab initio} calculations. Results are analyzed on the basis of the heuristics of the Stoner criterion. We find that conditions for the emergence of magnetic states on the 558 defect can be tuned by uniaxial tensile parallel strains (along the defect direction) at both limits of isola…
To date, the most widely-studied quantum anomalous Hall insulator (QAHI) platform is achieved by dilute doping of magnetic ions into thin films of the alloyed tetradymite topological insulator (TI) (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$ (BST). In these films, long-range magnetic ordering of the transition metal substituants opens an exchange gap $Δ$ in the topological surface states, stabilizing spin-polarized, dissipationless edge channels with a nonzero Chern number $\mathcal{C}$. The long-range ordering of the spatially separated magnetic ions is itself mediated by electronic states in the host TI, l…
Modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more that 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including Gutzwiller Wave Function (GWF) and different variants of G…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron (Si$_\mathrm{B}$) respectively. We demonstrate the possible formation of three distinct phases based on the magnetization energy calculated self-consistently for the ferromagnetic (ME$_{\mathrm{FM}}$) and antiferromagnetic (ME$_{\mathrm{AFM}}$) states, i.e. the paramagnetic phase with ME$_{\mathrm{FM}}$=ME$_{\mathrm{AFM}}$, the ferromagnetic phase with ME$_{\math…
Artificial magnetic fields are revolutionizing our ability to manipulate neutral particles, by enabling the emulation of exotic phenomena once thought to be exclusive to charged particles. In particular, pseudo-magnetic fields generated by nonuniform strain in artificial lattices have attracted considerable interest because of their simple geometrical origin. However, to date, these strain-induced pseudo-magnetic fields have failed to emulate the tunability of real magnetic fields because they are dictated solely by the strain configuration. Here, we overcome this apparent limitation for polar…
Monolayer graphene was deposited on a Si wafer substrate decorated with SiO2 nanoparticles (NPs) and then exposed to aryl radicals that were generated in situ from their diazonium precursors. Using micro-Raman mapping, the aryl radicals were found to selectively react with the regions of graphene that covered the NPs. The enhanced chemical reactivity was attributed to the increased strain energy induced by the local mechanical deformation of the graphene.
