G. Cocco, E. Cadelano, and L. Colombo [Phys. Rev. B 81, 241412(R) (2010)] have suggested that combinations of shear and uniaxial strain can be used to open a band gap in graphene at much lower levels of strain than with the application of unaxial strain alone. They employed a unit cell of graphene in their studies and applied the Cauchy-Born rule to model external strain. Consequently, an important aspect of the mechanical behavior of membranes, namely buckling and wrinkling under external strain, and the attendant coupling with electronic structure was ignored in their analysis. Upon doing so, the apparent band gap that appears in the range of 15-20% shear strain under the Cauchy-Born assumption is shown to vanish. The gapless spectrum of graphene is found to persist under large shear strains as well as large combinations of shear and uniaxial strain.
Graphene was deposited on a transparent and flexible substrate and tensile strain up to ~0.8% was loaded by stretching the substrate in one direction. Raman spectra of strained graphene show significant redshifts of 2D and G band (-27.8 cm^-1 and -14.2 cm^-1per 1% strain, respectively), because of the elongation of the carbon-carbon bonds. This indicates that uniaxial strain has been successfully applied on graphene. We also proposed that by applying uniaxial strain on graphene, tunable bandgap at K point can be realized. First principle calculations predicted a bandgap opening of ~300 meV for…
It is shown that the evidence asserted in the Comment [arXiv:1205.6418] on the chemical composition data published by Carpinteri et al. [Strain 47 (Suppl. 2), 282 (2011)]-that the data "cannot be the result of independent measurements as claimed by the authors" -may be not necessarily true. A simpler fact could explain the identical assay values found for some of the chemical components, without this implying the asserted impossible correlations. The simpler reason does not invalidate the published numerical data, being related only to incorrect notation. On the other hand, it is out the scope…
We exploit the concept of strain-induced band structure engineering in graphene through the calculation of its electronic properties under uniaxial, shear, and combined uniaxial-shear deformations. We show that by combining shear deformations to uniaxial strains it is possible modulate the graphene energy gap value from zero up to $0.9$ eV. Interestingly enough, the use of a shear component allows for a gap opening at moderate absolute deformation, safely smaller than the graphene failure strain.
The equation for the size strain plot methods reported by A. Khorsand Zak et al. (Solid State Sci. 13 (2011), 251) does not follow the dimensional homogeneity, consequently leading to an inaccurate estimation of the crystallite size and strain values of the materials under investigation and the dimensions of the obtained parameters. We also perceived an error in the values of crystallite size and strain reported by the authors using the size-strain plot method. We will discuss the importance of dimensional analysis and its repercussions on the estimated values and the units of parameters.
This work presents a theoretical study of the structural and electronic properties of bilayered silicon films under in-plane biaxial strain/stress using density functional theory. Atomic structures of the two-dimensional silicon films are optimized by using both the local-density approximation and generalized gradient approximation. In the absence of strain/stress, five buckled hexagonal honeycomb structures of the bilayered silicon film have been obtained as local energy minima and their structural stability has been verified. These structures present a Dirac-cone shaped energy band diagram w…
Amato et al.[arXiv:1205.6418] maintain that certain data published in Carpinteri et al.[2] are not the result of independent measurements, and are in any case affected by uncertainties such that our conclusions are not valid. We will provide clarification regarding the validity of the disputed analyses, showing that they, like the others reported in the original article, are independent and that the uncertainties affecting them in no way invalidate our conclusions.
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain $ε_{zz}$, which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K-point. When ap…
In their first-principles calculations of the electronic band structure of graphene under uniaxial strain, Gui, Li, and Zhong [Phys. Rev. B \textbf{78}, 075435 (2008)] have found opening of band gaps at the Fermi level. This finding is in conflict with the tight-binding description of graphene which is closed gap for small strains. In this Comment, we present first-principles calculations which refute the claim that strain opens band gaps in graphene.
Stanene is a quantum spin hall insulator and a promising material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by elemental mono- (B, N) and co-doping (B-N). Different patterned B-N co-doping is studied to change the electronic properties in stanene. A patterned B-N co-doping opens the band gap in stanene and the semiconducting nature persists with strain. Molecular dynamics (MD) simulations are performed to confirm the thermal stability of such doped system. The stress-strain study indicates that…
The model of Zhao and Suo can be readily generalized to predict the critical breakdown electric field $E_c$ value of elastomers with arbitrary elastic strain energy function. An explicit expression for $E_c$ is presented for elastomeric thin films under biaxial strain and comparisons are made with experimental data using a two term Ogden rubber elasticity model. Simplified results for uniaxial and for equi-biaxial stress provide further insight into the findings of Zhao and Suo.
Recent experiments in La$_{1-x}$Ba$_x$MnO$_3$ thin films by Zhang {\it et al.} {[Phys. Rev. B {\bf 64}, 184404 (2001)]} showed that the ferromagnetic Curie temperature $T_c$ is enhanced (reduced) by tensile (compressive) strain. The results are regarded to be anomalous because it is generally understood by the authors that the tensile strain should lead to a reduction of the electron hopping $t$ (and thus also $T_c$) due to an elongation of the (in-plane) Mn-O bond length. In this comment such a general understanding of the strain effects is disapproved. It is argued that the tensile strain le…
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just energy) of strained graphene by an accurate off-lattice Quantum Monte Carlo (QMC) correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene (SEM) at low strain, multi-determinant Heitler-London correlations stabilize between $\simeq$8.5% and $\simeq$15% strain an insulating Kekule-like dimerized (DIM) state. Closer…
It is shown that the chemical composition data published by Carpinteri et al. in the article "Compositional and Microchemical Evidence of Piezonuclear Fission Reactions in Rock Specimens Subjected to Compression Tests" [Strain 47 (Suppl. 2), 282 (2011)] cannot be the result of independent measurements as claimed by the authors. Therefore, no conclusion can be drawn from them about compositional modifications induced in the stone by hypothetical piezonuclear reactions taking place during catastrophic failure of the material at fracture.
The aim of this comment is to show that anisotropic effects and image fields should not be omitted as they are in the publication of A. Leonardi, S. Ryu, N. M. Pugno, and P. Scardi (LRPS) [J. Appl. Phys. 117, 164304 (2015)] on Pd <011> cylindrical nanowires containing an axial screw dislocation. Indeed, according to our previous study [Phys. Rev. B 88, 224101 (2013)], the axial displacement field along the nanowire exhibits both a radial and an azimuthal dependence with a twofold symmetry due the <011> orientation. As a consequence, the deviatoric strain term used by LRPS is not suitable to an…
Using first-principles calculations of graphene having high-symmetry distortion or defects, we investigate band gap opening by chiral symmetry breaking, or intervalley mixing, in graphene and show an intuitive picture of understanding the gap opening in terms of local bonding and antibonding hybridizations. We identify that the gap opening by chiral symmetry breaking in honeycomb lattices is an ideal two-dimensional (2D) extension of the Peierls metal-insulator transition in 1D linear lattices. We show that the spontaneous Kekule distortion, a 2D version of the Peierls distortion, takes place …
In a recent very interesting and illuminating proposal, Yao et al. (2014) have discussed the use of the strain energy release rate (SERR) as a parameter to characterize fatigue delamination growth in composite materials. They consider fatigue delamination data strongly affected by R-curve behaviour due to fibres bridging and argue that a better approach is to correlate the crack advance with the total work per cycle measured in the testing machine. This seems to work better than estimating the compliance as a linear fit of experimental curves from Modified Compliance Calibration ASTM standards…
We study the vibrational properties of graphene under combined shear and uniaxial tensile strain using density-functional perturbation theory. Shear strain always causes rippling instabilities with strain-dependent direction and wavelength; armchair strain contrasts this instability, enabling graphene stability in a large range of combined strains. A complementary description based on membrane elasticity theory nicely clarifies the competition of shear-induced instability and uniaxial tension. We also report the large strain-induced shifts of the split components of the G optical phonon line, …
We present a first-principles study of effects of small biaxial strain ($|\varepsilon|\le 5\%$) and perpendicular electric field (E-field) on the electronic and phonon properties of low-buckled silicene and germanene. With an increase of the biaxial strain, the conduction bands at the high symmetric $Γ$ and $M$ points of the first Brillouin zone shift significantly towards the Fermi level in both silicene and germanene. In contrast, the E-field changes the band dispersions near the $Γ$ and open a small band gap at the K point in silicene. We found that the field-induced gap opening in silicene…
Marcus et al. (Marcus P, Ma H and Qiu S L 2002 J. Phys.: Condens. Matter 14 L525) claim that thermodynamic properties of materials under pressure must be computed using the Gibbs free energy $G$, rather than the internal energy $E$. Marcus et al. state that ``The minima of $G$, but not of $E$, give the equilibrium structure; the second derivatives of $G$, but not of $E$, with respect to strains at the equilibrium structure give the equilibrium elastic constants.'' Both statements are incorrect.
Comment on 'Observation of Shapiro Steps in the Charge Density Wave State Induced by Strain on a Piezoelectric Substrate'
Kotelnikov Institute of Radioengineering and Electronics of RAS（俄罗斯科学院科尔尼尼科夫无线电电子学研究所）；Moscow Institute of Physics and Technology (National Research University)（莫斯科物理技术学院（国立研究型大学））
In a recent article, Grünebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile structure calculated with density functional theory within the PBE-GGA approximation by Montanari et al. [Chem. Phys. Lett 364, 528 (2002)]. We demonstrate that this disagreement arises from an erroneous treatment of Ti 3s and 3p semi-core electrons as core in their calculations. Fortuitously the effect of the frozen semi-core pseudopotential cancels the phonon instability of the PBE exchange-correlation, and the combi…
Recently Leuenbeger and Loss suggested a theory of phonon-assisted relaxation in a molecular nanomagnet Mn-12 that "contrary to previous results is in reasonably good agreement ... with all experimental parameter values known so far". The purpose of this Comment is to show that the model of Leuenberger and Loss and its comparison with experiment are premised upon their incorrect use of the linear formula for the strain tensor. The spin-phonon coupling introduced by Leuenberger and Loss disappears if the nonlinear term in the strain tensor is taken into account.
The quasi-two-dimensional electronic gas at the (111) SrTiO$_3$-based heterostructure interfaces is described by a multi-band tight-binding model providing electronic bands in agreement at low energies with photoemission experiments. We analyze both the roles of the spin-orbit coupling and of the trigonal crystal field effects. We point out the presence of a regime with sizable strain where the band structure exhibits a Dirac cone whose features are consistent with \textit{ab-initio} approaches. The combined effect of spin-orbit coupling and trigonal strain gives rise to non-trivial spin and o…
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We report experimental and theoretical demonstration of metal to semiconductor transition with precisely measured large band gap in SWNTs due to the wrapping of mannose functionalized poly (propyl ether imine) dendrimer (DM) molecules. Semiconductor behaviour of SWNT-DM complex is comprehensively established with a band gap value of ~ 0.45 eV measured using scanning tunnelling spectroscopy (STS), ionic liquid top gated fi…
Using ab initio electronic structure calculations we investigate the change of the band structure and the nu_0 topological invariant in HgSe (non-centrosymmetric system) under two different type of uniaxial strain along the [001] and [110] directions, respectively. Both compressive [001] and [110] strain leads to the opening of a (crystal field) band gap (with a maximum value of about 37 meV) in the vicinity of Gamma, and the concomitant formation of a camel-back- (inverse camel-back-) shape valence (conduction) band along the direction perpendicular to the strain with a minimum (maximum) at G…
The combination of magneto-transport and topological properties has brought great attention to rare-earth mono-pnictides semimetals. For some of them, like LaSb, it is unclear whether they show non-trivial topology or not based on density functional theory calculations and angular resolved photoemission spectroscopy measurements. Here, we use hybrid density functional theory to demonstrate that LaSb is in fact a trivial topological semimetal, in agreement with experiments, but on the verge of a transition to a topological phase. We show that under compressive epitaxial strain, the La $d$ band …
2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the mechanical properties of ultrathin SnO, as well as the electronic implications of tensile strain ($ε$) under both uniaxial and biaxial conditions. Bulk-to-monolayer transition is found to significantly lower the Young's and shear moduli of SnO, highlighting the importance of interlayer Sn-Sn bonds in preserving structural integrity. Unprecedentedly, few-layer S…
Strain-tunable multipiezo effects in Janus monolayer Cr2SSe: Selective reversal of valley polarization and single-spin-channel anomalous valley Hall effect
Using the first principles calculations, we show that mechanically tunable electronic energy gap is realizable in bilayer graphene if different homogeneous strains are applied to the two layers. It is shown that the size of energy gap can be simply controlled by adjusting the strength and direction of these strains. We also show that the effect originates from the occurrence of strain-induced pseudo-scalar potentials in graphene. When homogeneous strains with different strengths are applied to each layer of bilayer graphene, transverse electric fields across the two layers can be generated wit…
We have investigated the electronic properties of epitaxial orthorhombic SrIrO3 thin-films under compressive strain. The metastable, orthorhombic SrIrO3 thin-films are synthesized on various substrates using an epi-stabilization technique. We have observed that as in-plane lattice compression is increased, the dc-resistivity (\r{ho}) of the thin films increases by a few orders of magnitude, and the d\r{ho}/dT changes from positive to negative values. However, optical absorption spectra show Drude-like, metallic responses without an optical gap opening for all compressively-strained thin films.…
We demonstrate that stacking layered materials allows a novel type of strain engineering where each layer is strained independently, which we call heterostrain. We combine detailed structural and spectroscopic measurements with tight-binding calculations to show that small uniaxial heterostrain suppresses Dirac cones and leads to the emergence of flat bands in twisted graphene layers (TGLs). Moreover, we demonstrate that heterostrain reconstructs much more severely the energy spectrum of TGLs than homostrain for which both layers are strained identically ; a result which should apply to virtua…
We study the influence of epitaxial strain on the electronic properties of InAs/GaSb composite quantum wells (CQWs), host structures for quantum spin Hall insulators, by transport measurements and eight-band $\mathbf{k\cdot p}$ calculations. Using different substrates and buffer layer structures for crystal growth, we prepare two types of samples with vastly different strain conditions. CQWs with a nearly strain-free GaSb layer exhibit a resistance peak at the charge neutrality point that reflects the opening of a topological gap in the band-inverted regime. In contrast, for CQWs with 0.50\% b…
There are a number of theoretical proposals based on strain engineering of graphene and other two-dimensional materials, however purely mechanical control of strain fields in these systems has remained a major challenge. The two approaches mostly used so far either couple the electrical and mechanical properties of the system simultaneously or introduce some unwanted disturbances due to the substrate. Here, we report on silicon micro-machined comb-drive actuators to controllably and reproducibly induce strain in a suspended graphene sheet, in an entirely mechanical way. We use spatially resolv…
Strain engineering has been extended recently to the ultrafast timescales, driving metal-insulator phase transitions and the propagation of ultrasonic demagnetization fronts. However, the non-linear lattice dynamics underpinning interfacial optoelectronic phase switching have not yet been addressed. Here we focus on the lattice dynamics initiated by impulsive resonant excitation of polar lattice vibrations in LaAlO$_3$ single crystals, one of the most widely utilized substrates for oxide electronics. We show that ionic Raman scattering drives coherent oxygen octahedra rotations around a high-s…
An exact mapping of the tight-binding Hamiltonian for a graphene's nanoribbon under any armchair uniaxial strain into an effective one-dimensional system is presented. As an application, for a periodic modulation we have found a gap opening at the Fermi level and a complex fractal spectrum, akin to the Hofstadter butterfly resulting from the Harper model. The latter can be explained by the commensurability or incommensurability nature of the resulting effective potential. When compared with the zig-zag uniaxial periodic strain, the spectrum shows much bigger gaps, although in general the state…
The approximate location in the Zaanen-Sawatzky-Allen diagram of the phase-separated (Ga,Mn)As material, consisting of MnAs nanoclusters embedded in GaAs, is determined on the basis of configuration-interaction (CI) cluster-model analysis of their Mn 2p core-level photoemission. The composite material is found to belong to the special class of materials with negative charge-transfer energy (delta). As such, its metallic or insulating/semiconducting behavior depends on the strength of the p-d hybridization (affected by strain) relative to the (size-dependent) p-bandwidth. Whereas internal strai…
Graphene is a powerful playground for studying a plethora of quantum phenomena. One of the remarkable properties of graphene arises when it is strained in particular geometries and the electrons behave as if they were under the influence of a magnetic field. Previously, these strain-induced pseudomagnetic fields have been explored on the nano- and micrometer-scale using scanning probe and transport measurements. Heteroepitaxial strain, in contrast, is a wafer-scale engineering method. Here, we show that pseudomagnetic fields can be generated in graphene through wafer-scale epitaxial growth. Sh…
We show that, when graphene is only subject to strain, the spin connection gauge field that arises plays no measurable role, but when intrinsic curvature is present and strain is small, spin connection dictates most the physics. We do so by showing that the Weyl field associated with strain is a pure gauge field and no constraint on the $(2+1)$-dimensional spacetime appears. On the other hand, for constant intrinsic curvature that also gives a pure-gauge Weyl field, we find a classical manifestation of a quantum Weyl anomaly, descending from a constrained spacetime. We are in the position to d…
When a gap of tunable size opens at the conic band intersections of graphene, the Berry phase does not vanish abruptly, but progressively decreases as the gap increases. The phase depends on the reciprocal-space path radius, i.e., for a doped system, the Fermi wave vector. The phase and its observable consequences can thus be tuned continuously via gap opening --by a modulating potential induced by strain, epitaxy, or nanostructuration-- and doping adjustment.
