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S. C. Erwin

Publications and source records attributed to S. C. Erwin.

At least 19 recordsLinked to original sources

Thermally-induced crossover from 2D to 1D behavior in an array of atomic wires: silicon dangling-bond solitons in Si(553)-Au

The self-assembly of submonolayer amounts of Au on the densely stepped Si(553) surface creates an array of closely spaced \atomic wires" separated by 1.5 nm. At low temperature, charge transfer between the terraces and the row of silicon dangling bonds at the step edges leads to a charge-ordered state within the row of dangling bonds with x3 periodicity. Interactions between the dangling bonds lead to their ordering into a fully two-dimensional (2D) array with centered registry between adjacent steps. We show that as the temperature is raised, soliton defects are created within each step edge. The concentration of solitons rises with increasing temperature and eventually destroys the 2D order by decoupling the step edges, reducing the effective dimensionality of the system to 1D. This crossover from higher to lower dimensionality is unexpected and, indeed, opposite to the behavior in other systems.

cond-mat.mes-hall

Energy splitting of image states induced by the surface potential corrugation of InAs(111)A

By means of scanning tunneling spectroscopy (STS) we study the electronic structure of the III-V semiconductor surface InAs(111)A in the field emission regime (above the vacuum level). At high sample bias voltages (approaching +10 V), a series of well defined resonances are identified as the typical Stark shifted image states that are commonly found on metallic surfaces in the form of field emission resonances (FER). At lower bias voltages, a more complex situation arises. Up to three double peaks are identified as the first three FERs that are split due to their interaction with the periodic surface potential. The high corrugation of this potential is also quantified by means of density functional theory (DFT) calculations. Another sharp resonance not belonging to the FER series is associated with an unoccupied surface state.

cond-mat.mes-hall

Investigation of unconventional reconstruction and electronic properties on the Na2IrO3 surface

Na2IrO3 is an intriguing material for which spin-orbit coupling plays a key role. Theoretical predictions, so far unverified, have been made that the surface of Na2IrO3 should exhibit a clear signature of the quantum spin Hall effect. We studied the surface of Na2IrO3 using scanning tunneling microscopy and density-functional theory calculations. We observed atomic level resolution of the surface and two types of terminations with different surface periodicity and Na content. By comparing bias-dependent experimental topographic images to simulated images, we determined the detailed atomistic structure of both observed surfaces. One of these reveals a strong relaxation to the surface of Na atoms from the subsurface region two atomic layers below. Such dramatic structural changes at the surface cast doubt on any prediction of surface properties based on bulk electronic structure. Indeed, using spatially resolved tunneling spectroscopy we found no indication of the predicted quantum spin Hall behavior.

cond-mat.str-el

Spectroscopic evidence for spin-polarized edge states in graphitic Si nanowires

The step edges on the Si(553)-Au surface undergo a 1 x 3 reconstruction at low temperature which has recently been interpreted theoretically as the x3 ordering of spin-polarized silicon atoms at the edges of the graphitic Si nanowires on this vicinal surface. This predicted magnetic ground state has a clear spectroscopic signature - a silicon step-edge state at 0.5 eV above the Fermi level - that arises from strong exchange splitting and hence would not occur without spin polarization. Here we report spatially resolved scanning tunneling spectroscopy data for these nanowires. At low temperature we find an unoccupied state at 0.5 eV above every third step edge silicon atom, in excellent agreement with the spin-polarized ground state predicted theoretically. This spin-polarized state survives up to room temperature where the position of the spins rapidly fluctuates among all Si step-edge sites.

cond-mat.mes-hall

Evidence for Long-Range Spin Order Instead of a Peierls Transition in Si(553)-Au Chains

Stabilization of the Si(553) surface by Au adsorption results in two different atomically defined chain types, one of Au atoms and one of Si. At low temperature these chains develop two- and threefold periodicity, respectively, previously attributed to Peierls instabilities. Here we report evidence from scanning tunneling microscopy that rules out this interpretation. The x3 superstructure of the Si chains vanishes for low tunneling bias, i.e., close the Fermi level. In addition, the Au chains remain metallic despite their period doubling. Both observations are inconsistent with a Peierls mechanism. On the contrary, our results are in excellent, detailed agreement with the Si(553)-Au ground state predicted by density-functional theory, where the x2 periodicity of the Au chain is an inherent structural feature and every third Si atom is spin-polarized.

cond-mat.str-el

Comment on "Self-Purification in Semiconductor Nanocrystals"

In a recent Letter [PRL 96, 226802 (2006)], Dalpian and Chelikowsky claimed that formation energies of Mn impurities in CdSe nanocrystals increase as the size of the nanocrystal decreases, and argued that this size dependence leads to "self-purification" of small nanocrystals. They presented density-functional-theory (DFT) calculations showing a strong size dependence for Mn impurity formation energies, and proposed a general explanation. In this Comment we show that several different DFT codes, pseudopotentials, and exchange-correlation functionals give a markedly different result: We find no such size dependence. More generally, we argue that formation energies are not relevant to substitutional doping in most colloidally grown nanocrystals.

cond-mat.mtrl-sci

Ground-state structure of the hydrogen double vacancy on Pd(111)

We determine the ground-state structure of a double vacancy in a hydrogen monolayer on the Pd(111) surface. We represent the double vacancy as a triple vacancy containing one additional hydrogen atom. The potential-energy surface for a hydrogen atom moving in the triple vacancy is obtained by density-functional theory, and the wave function of the fully quantum hydrogen atom is obtained by solving the Schrödinger equation. We find that an H atom in a divacancy defect experiences significant quantum effects, and that the ground-state wave function is centered at the hcp site rather than the fcc site normally occupied by H atoms on Pd(111). Our results agree well with scanning tunneling microscopy images.

cond-mat.mtrl-sci

Structure of AlSb(001) and GaSb(001) Surfaces Under Extreme Sb-rich Conditions

We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For AlSb(001), the predictions are in excellent agreement with experimentally observed reconstructions. For GaSb(001), we show that previously proposed model accounts for the experimentally observed reconstructions under Ga-rich growth conditions, but fails to explain the experimental observations under Sb-rich conditions. We propose a new model that has a substantially lower surface energy than all (nx5)-like reconstructions proposed previously and that, in addition, leads to a simulated STM image in better agreement with experiment than existing models. However, this new model has higher surface energy than some of (4x3)-like reconstructions, models with periodicity that has not been observed. Hence we conclude that the experimentally observed (1x5) and (2x5) structures on GaSb(001) are kinetically limited rather than at the ground state.

cond-mat.mtrl-sci

Observing Spin Polarization of Individual Magnetic Adatoms

We have used spin-polarized scanning tunneling spectroscopy to observe the spin-polarization state of individual Fe and Cr atoms adsorbed onto Co nanoislands. Both of these magnetic adatoms exhibit stationary out-of-plane spin-polarization due to their direct exchange interaction with the substrate, but the sign of the exchange coupling between electron states of the adatom and the surface state of the Co island is opposite for the two: Fe adatoms exhibit parallel spin-polarization to the Co surface state while Cr adatoms exhibit antiparallel spin-polarization. First-principles calculations predict ferromagnetic and antiferromagnetic alignment of the spin moment for individual Fe and Cr adatoms on a Co film, respectively, implying negative spin-polarization for Fe and Cr adatoms over the energy range of the Co surface state.

cond-mat.mtrl-sci

Spin Polarization and Electonic Structure of Room-Curie Ferromagnetic Mn5Ge3 Epilayers

Germanium-based alloys hold great promise for future spintronics applications, due to their potential for integration with conventional Si-based electronics. Mn5Ge3 exhibits strong ferromagnetism up to the Curie temperature Tc~295K. We use Point Contact Andreev Reflection (PCAR) spectroscopy to measure the spin polarization of Mn5Ge3 epilayers grown by solid phase epitaxy on Ge(111). In addition, we calculate the spin polarization of bulk Mn5Ge3 in the diffusive and ballistic regimes using density-functional theory. The measured spin polarization, Pc=43+/-5% is compared to our theoretical estimates, PDFT=10+/-5% and 35+/-5% in the ballistic and diffusive limits respectively.

cond-mat.str-el

Induced Ge Spin Polarization at the Fe/Ge Interface

We report direct experimental evidence showing induced magnetic moments on Ge at the interface in an Fe/Ge system. Details of the x-ray magnetic circular dichroism and resonant magnetic scattering at the Ge L edge demonstrate the presence of spin-polarized {\it s} states at the Fermi level, as well as {\it d} character moments at higher energy, which are both oriented antiparallel to the moment of the Fe layer. Use of the sum rules enables extraction of the L/S ratio, which is zero for the {\it s} part and $\sim0.5$ for the {\it d} component. These results are consistent with layer-resolved electronic structure calculations, which estimate the {\it s} and {\it d} components of the Ge moment are anti-parallel to the Fe {\it 3d} moment and have a magnitude of $\sim0.01 μ_B$.

cond-mat.mtrl-sci

Cross-sectional STM of Mn-doped GaAs: theory and experiment

We report first-principles calculations of the energetics and simulated scanning tunneling microscopy (STM) images for Mn dopants near the GaAs (110) surface, and compare the results with cross-sectional STM images. The Mn configurations considered here include substitutionals, interstitials, and complexes of substitutionals and interstitials in the first three layers near the surface. Based on detailed comparisons of the simulated and experimental images, we identify three types of Mn configurations imaged at the surface: (1) single Mn substitutionals, (2) pairs of Mn substitutionals, and (3) complexes of Mn substitutionals and interstitials.

cond-mat.mtrl-sci

Epitaxial Growth of the Diluted Magnetic Semiconductors CryGe1-y and CryMnxGe1-x-y

We report the epitaxial growth of CryGe1-y and CryMnxGe1-x-y(001) thin films on GaAs(001), describe the structural and transport properties, and compare the measured magnetic properties with those predicted by theory. The samples are strongly p-type, and hole densities increase with Cr concentration. The CryGe1-y system remains paramagnetic for the growth conditions and low Cr concentrations employed (y < 0.04), consistent with density functional theory predictions. Addition of Cr into the ferromagnetic semiconductor MnxGe1-x host systematically reduces the Curie temperature and total magnetization.

cond-mat.mtrl-sci

First-principles study of band offsets in ferromagnetic semiconductor heterojunctions

We report valence and conduction band alignments and offsets for heterojunctions between CdCr2Se4, an n-type ferromagnetic semiconductor, and the non-magnetic materials Si and GaAs, evaluated using density functional theory. We explore numerically the impact of different interface features on the type of band alignment and the magnitude of the offsets. For example, we find it is energetically favorable to deplete Cr atoms from the layers at the interface; this also leads to band alignments smaller in magnitude compared to those obtained for Cr-rich interfaces and ideal for electrical spin-injection into either Si or Ga-terminated GaAs substrates.

cond-mat.mtrl-sci

Frenkel-Kontorova Model of Vacancy-Line Interactions on Ga/Si(112): Formalism

We describe in greater detail the exactly solvable microscopic model we have developed for analyzing the strain-mediated interaction of vacancy lines in a pseudomorphic adsorbate system (Phys. Rev. Lett., to appear). The model is applied to Ga/Si(112) by extracting values for the microscopic parameters from total-energy calculations. The results, which are in good agreement with experimental observations, reveal an unexpectedly complex interplay between compressive and tensile strain within the mixed Ga-Si surface layer.

cond-mat.mtrl-sci

Important role of alkali atoms in A4C60

We show that hopping via the alkali atoms plays an important role for the t1u band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is broadened by more than 40 % by the presence of the alkali atoms. The difference between A4C60 and A3C60 is in particular due to the less symmetric location of the alkali atoms in A4C60.

cond-mat.str-el

Reformulation of the LDA+U method for a local orbital basis

We present a new approach to the evaluation of the on-site repulsion energy U for use in the LDA+U method of Anisimov and collaborators. Our objectives are to make the method more firmly based, to concentrate primarily on ground state properties rather than spectra, and to test the method in cases where only modest changes in orbital occupations are expected, as well as for highly correlated materials. Because of these objectives, we employ a differential definition of U. We also define a matrix U, which we find is very dependent on the environment of the atom in question. The formulation is applied to evaluate U for transition metal monoxides from VO to NiO using a local orbital basis set. The resulting values of U are typically only 40-65% as large as values currently in use. We evaluate the U matrix for the e_g and t_{2g} subshells in paramagnetic FeO, and illustrate the very different charge response of the e_g and t_{2g} states. The sensitivity of the method to the choice of the d orbitals, and to the basis set in general, is discussed.

cond-mat.str-el

Metastability of NbN in the ordered vacancy NbO phase

A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each sublattice (space group Pm3m) and a lattice constant of 4.442 Angstroms. Using full potential electronic structure methods, we contrast the electronic structure with that of B1 NbN. The calculated energy, 1.00 eV/molecule higher than B1 NbN, and calculated lattice constant of 4.214 Angstroms indicate that the new phase must be something other than the ordered stoichiometric Pm3m phase.

mtrl-th