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S. Shallcross

Publications and source records attributed to S. Shallcross.

43 records · Page 3Linked to original sources

Electronic structure of turbostratic graphene

We explore the rotational degree of freedom between graphene layers via the simple prototype of the graphene twist bilayer, i.e., two layers rotated by some angle $θ$. It is shown that, due to the weak interaction between graphene layers, many features of this system can be understood by interference conditions between the quantum states of the two layers, mathematically expressed as Diophantine problems. Based on this general analysis we demonstrate that while the Dirac cones from each layer are always effectively degenerate, the Fermi velocity $v_F$ of the Dirac cones decreases as $θ\to 0^\circ$; the form we derive for $v_F(θ)$ agrees with that found via a continuum approximation in Phys. Rev. Lett., 99:256802, 2007. From tight binding calculations for structures with $1.47^\circ \le θ< 30^\circ$ we find agreement with this formula for $θ\gtrsim 5^\circ$. In contrast, for $θ\lesssim 5^\circ$ this formula breaks down and the Dirac bands become strongly warped as the limit $θ\to 0$ is approached. For an ideal system of twisted layers the limit as $θ\to0^\circ$ is singular as for $θ> 0$ the Dirac point is fourfold degenerate, while at $θ=0$ one has the twofold degeneracy of the $AB$ stacked bilayer. Interestingly, in this limit the electronic properties are in an essential way determined \emph{globally}, in contrast to the 'nearsightedness' [W. Kohn. Phys. Rev. Lett., 76:3168, 1996.] of electronic structure generally found in condensed matter.

cond-mat.mtrl-sci↗

Why magnetism in CeO$_{1-x}$F$_x$FeAs and LaO$_{1-x}$F$_x$FeAs is different

Using state-of-the-art first-principles calculations we study the magnetic behaviour of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An analysis of incommensurate magnetic structures reveals that the Ce-Ce magnetic coupling is rather weak with, however, a strong Fe-Ce coupling. Comparison of the origin of the tetragonal to orthorhombic structural distortion in CeOFeAs and LaOFeAs show marked differences; in CeOFeAs the distortion is stabilized by a lowering of spectral weight at the Fermi level, while in LaOFeAs by a reduction in magnetic frustration. Finally, we investigate the impact of electron doping upon CeOFeAs and show that while the ground state Fe moment remains largely unchanged by doping, the stability of magnetic order goes to zero at a doping that corresponds well to the vanishing of the Néel temperature.

cond-mat.supr-con↗

Magnetic properties of LaO$_{1-x}$F$_x$FeAs

Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a commensurate to incommensurate transition in the magnetic structure between $x=0.025$ and $x=0.04$. Our calculations further imply that in this system magnetic order persists up to the onset of superconductivity at the critical doping of $x=0.05$. Finally, our investigations of the undoped parent compound reveal an unusually pronounced dependence of the magnetic moment on details of the exchange-correlation (xc) functional used in the calculation. However, for all choices of xc functional an orthorhombic structure is found.

cond-mat.supr-con↗

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co and Ni) and non-magnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.

cond-mat.mtrl-sci↗

First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics

A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived within the optimized effective potential (OEP) framework. With the example of a magnetically frustrated Cr monolayer it is shown that the resulting magnetization density exhibits much more non-collinear structure than standard calculations. Furthermore, a time-dependent generalization of the non-collinear OEP method is well suited for an ab-initio description of spin dynamics. We also show that the magnetic moments of solids Fe, Co and Ni are well reproduced.

cond-mat.mtrl-sci↗

Magnetism in Exact Exchange Density Functional Theory

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with a moment of 0.70 $μ_B$, close to the LSDA result of 0.69 $μ_B$. A comparison with the non-magnetic density of states with experimental negative binding energy result shows a much better agreement than any previous calculations. We attribute this to the fine details of the exchange field, in particular its asymmetry, which is captured very well with the orbital dependent exchange potential.

cond-mat.mtrl-sci↗

An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations

We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Neél) temperatures, and good energetics for planar spin spirals in the 3d magnets Fe, Co (fcc), Mn, Cr. On the other hand the ferromagnetic reference state provides excellent energetics for small $θ$ spin spirals in Fe, Co and Ni, and by extension magnon energies under the assumption of adiabacity. However, planar spin spiral energetics and transition temperatures for Ni, Fe, Mn, and Cr show worse agreement. The reasons for this, and for the case of fcc Co whe re both approaches work very well are discussed. We further provide an extension of the mapping of the quantum problem to include longitudinal fluctuations, and discuss the role they will play in magnetic phase transitions. This constru ction is tested using planar spin spirals where ${\bf q}$ is fixed but the moment is allowed to rel ax. It is demonstrated that results from the magnetic force theorem approach and directly calculated {\it ab initio} values agree very well.

cond-mat.mtrl-sci↗