Materials Literature
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The presence of an exchange field in topological insulators reveals novel spin related phenomena derived from the combination of topology and magnetism. In the present work we show the controlled occurrence of either metallic or gapped topological Dirac states at the interface between ultrathin Cr films and the ${\mat…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a critical review of recent results in the graphene thermal field focusing on phono…
Stochastic surface growth models aid in studying properties of universality classes like the Kardar--Paris--Zhang class. High precision results obtained from large scale computational studies can be transferred to many physical systems. Many properties, such as roughening and some two-time functions can be studied usi…
Dirac and Weyl materials refer to a class of solid materials which host low-energy quasiparticle excitations that can be described by the Dirac and Weyl equations in relativistic quantum mechanics. Starting with the advent of graphene as the first prominent example, these materials have been attracting tremendous inte…
We study effects originating from the strong spin–orbit coupling in CoFeB/MgO heterostructures with heavy metal (HM) underlayers. The perpendicular magnetic anisotropy at the CoFeB/MgO interface, the spin Hall angle of the heavy metal layer, current induced torques and the Dzyaloshinskii–Moriya interaction at the HM/C…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe12N, is a material that goes beyond today's champion magnet compound Nd2Fe14B in its intrinsic magnetic properties with a simpler crystal structure. Calculated temperature dependence of the m…
LaAlO$_{3}$/SrTiO$_{3}$ heterostructure with polar and non-polar constituents has been shown to exhibit interface metallic conductivity due to fractional charge transfer to the interface. The interface reconstruction by electron redistribution along (001) orientation, in which half of an electron is transferred per tw…
Recent studies of the modulation of physical properties in oxide thin films by multiple fields are reviewed. Some of the key issues and prospects of this area of study are also addressed. Oxide thin films exhibit versatile physical properties such as magnetism, ferroelectricity, piezoelectricity, metal–insulator trans…
We report the design of a radio-frequency induction-heated rod casting furnace that permits the preparation of polycrystalline ingots of intermetallic compounds under ultra-high vacuum compatible conditions. The central part of the system is a bespoke water-cooled Hukin crucible supporting a casting mold. Depending on…
The conditions under which Schottky contacts become ohmic are analyzed. Proceeding from classical concepts of the mechanisms of current flow, a generalized Schottky contact model is investigated. This model takes into account the thermionic current of majority charge carriers and the recombination current of minority…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that ab initio techniques developed in recent years can be exploited to compute and understand electrostriction of ferroelectric materials. Here, electrostriction coe…
Driven by the growing interest in numerical simulations of dislocation–interface interactions in general crystalline materials with elastic anisotropy, we develop algorithms for the integration of interface tractions needed to couple dislocation dynamics with a finite element or boundary element solver. The dislocatio…
The interfaces between two condensed phases often exhibit emergent physical properties that can lead to new physics and novel device applications and are the subject of intense study in many disciplines. We here apply experimental and theoretical techniques to the characterization of one such interesting interface sys…
We report a comparative polarized Raman study of Weyl semimetals TaAs, NbAs, TaP and NbP. The evolution of the phonon frequencies with the sample composition allows us to determine experimentally which atoms are mainly involved for each vibration mode. Our results confirm previous first-principles calculations indicat…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted precisely to cohesive and vacancy energies, elastic moduli, lattice parameter and cr…
This study provides a new insight into the processes which occur when thin film hydrogenated amorphous silicon is subjected to UV laser irradiation in the presence of oxygen. It achieves this by observing the effects of subjecting the films to progressively increasing laser radiation doses. This reveals that an array…
We present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicab…
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be used to derive the damped, distributed multipole models for pyridine. Here we dem…
Due to the large free surface and strong anisotropy, the mechanical property of nanowire differs from its bulk counterpart. In this paper, the strong dependence of NW's strength on its surface orientation is revealed, and two modes of dislocation nucleation have been identified: the corner nucleation and the surface n…
Mosquito-borne diseases cause several deaths every year in tropical and subtropical climate countries. Control of vectors is an alarming problem in today’s world due to the resistance matters. In this study magnesium incorporated hydroxyapatite nanoparticles have been synthesized by microwave irradiation method. Magne…