arXiv subjects

A. V. Postnikov

Publications and source records attributed to A. V. Postnikov.

At least 19 recordsLinked to original sources

arXiv2024

Comment on Infrared dielectric function of Ga(As,P) semiconductor alloys near the reststrahlen bands (Applied Physics Letters 123, 172102, 2023)

Though extensively studied since the emergence of zincblende cubic A(B,C) semiconductor alloys (zb-SCA) in the sixties, the phonon mode behavior of Ga(As,P) remains a subject of debate to this day. Recently Zollner and co-authors reported on a thorough far-infrared (IR) ellipsometry study of the vibrational spectra of Ga(As,P) spanning the composition domain. They suggest that their experimental data are better described by the cluster model than by our percolation model. On the basis of Zollner experimental data, kindly made available to us, we derive an improved version of the percolation model that explains the phonon mode behavior of Ga(As,P) beyond existing CM and PM approaches, with ab initio phonon calculations in support.

cond-mat.mtrl-sci↗

arXiv2023

Vibrational and mechanical properties of the highly mismatched (Cd,Be)Te semiconductor alloy : Experiment and ab initio calculations

The (Cd, Be)Te semiconductor alloy that exhibits a dramatic mismatch in bond covalency and stiffness clarifying its vibrational and mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted (Zn, Be) chalcogenides. The test is done by way of experiment (x smaller than 0.11) combining Raman scattering with X ray diffraction at high pressure and ab initio calculations (x around 0, 0.5 and 1). The (macroscopic) bulk modulus B drops below the CdTe value on minor Be incorporation, at variance with a linear B versus x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the microscopic (bond) scale as the regular bimodal PM Raman signal predicted ab initio for the BeTe bond in minority (x around 0 and 0.5) is (barely) detected experimentally. Although at large Be content (x around 1) the same bimodal signal relaxes down to inversion, an unprecedented case, specific pressure dependencies of the regular (x around 0 and 0.5) and inverted (x around 1) BeTe Raman doublets are in line with PM predictions. Hence, the PM applies as such to (Cd, Be)Te albeit in a relaxed form, without further refinement. This enhances the scheme validity as a generic descriptor of phonons in alloys.

cond-mat.mtrl-sci↗

arXiv2020

A way to measure the dispersion forces near the van der Waals-Casimir transition

Forces induced by quantum fluctuations of electromagnetic field control adhesion phenomena between rough solids when the bodies are separated by distances ~10nm. However, this distance range remains largely unexplored experimentally in contrast with the shorter (van der Waals forces) or the longer (Casimir forces) separations. The reason for this is the pull-in instability of the systems with the elastic suspension that poses a formidable limitation. In this paper we propose a genuine experimental configuration that does not suffer from the short distance instability. The method is based on adhered cantilever, whose shape is sensitive to the forces acting near the adhered end. The general principle of the method, its possible realization and feasibility are extensively discussed. The dimensions of the cantilever are determined by the maximum sensitivity to the forces. If the adhesion is defined by strong capillary or chemical interactions, the method loses its sensitivity. Special discussion is presented for the determination of the minimum distance between the rough solids upon contact, and for the compensation of the residual electrostatic contribution. The proposed method can be applied to any kind of solids (metals, semiconductors, dielectrics) and to any intervening medium (gas or liquid).

cond-mat.mes-hall↗

arXiv2019

Prospects of designing gold-nanoparticles-based soft terahertz radiation sources and terahertz-to-infrared converters for concealed object detection technology

The two-phonon scheme of generation of terahertz (THz) photons by gold nanobars (GNBs) is considered. It is shown that in GNBs, by choosing their sizes, it is possible to provide conditions for converting the energy of longitudinal phonons with THz frequencies into the energy of THz photons. The prospects of designing GNBs-based soft THz radiation sources (frequencies: 0.14; 0.24; 0.41 and 0.70 THz) with a large flow cross-section (diameter ~40 cm) intended for detection of hidden objects under clothing to ensure security in public places (airports, railway stations, stadiums, etc.) are assessed. The choice of the above frequencies is a compromise between the requirements of low absorption of THz radiation by water vapor in air, good penetration through the fabric of clothing, favoring a sufficient resolution of the imaging system, and an abundance of corresponding longitudinal phonons, capable of exciting Fermi electrons in GNBs. Estimates of the characteristics of the terahertz-to-infrared converter based on gold nanospheres (GNSs), which could work in tandem with these sources of THz radiation -- as a means of visualization of hidden objects -- are also given.

physics.app-ph↗

arXiv2019

Prospects for terahertz imaging the human skin cancer with the help of gold-nanoparticles-based terahertz-to-infrared converter

The design is suggested, and possible operation parameters are discussed, of an instrument to inspect a skin cancer tumour in the terahertz (THz) range, transferring the image into the infrared (IR) and making it visible with the help of standard IR camera. The central element of the device is the THz-to-IR converter, a Teflon or silicon film matrix with embedded 8.5 nm diameter gold nanoparticles. The use of external THz source for irradiating the biological tissue sample is presumed. The converter's temporal characteristics enable its performance in a real-time scale. The details of design suited for the operation in transmission mode (in vitro) or on the human skin in reflection mode {in vivo) are specified.

physics.med-ph↗

arXiv2018

Suggested design of gold-nanoobjects-based terahertz radiation source for biomedical research

Gold nanoparticles (GNPs) may serve as "devices" to emit electromagnetic radiation in the terahertz (THz) range, whereby the energy is delivered by radio frequency or microwave photons which won't by themselves induce transitions between sparse confinement-shaped electron levels of a GNP, but may borrow the energy from longitudinal acoustic phonons to overcome the confinement gap. Upon excitation, the Fermi electron cannot relax otherwise than via emitting a THz photon, the other relaxation channels being blocked by force of shape and size considerations. Within this general scope that has been already outlined earlier, the present work specifically discusses two-phonon processes, namely (i) a combined absorption-emission of two phonons from the top of the longitudinal acoustic branch, and (ii) an absorption of two such phonons with nearly identical wavevectors. The case (i) may serve as a source of "soft" THz radiation (at ~0.54 THz), the case (ii) the "hard" THz radiation at 8.7 THz. Numerical estimates are done for crystalline particles in the shape of rhombicuboctahedra, of 5 - 7 nm "diameter". A technical realisation of this idea is briefly discussed, assuming the deposition of GNPs onto / within the substrate of Teflon, the material sustaining high temperatures and transparent in the THz range.

cond-mat.mes-hall↗

arXiv2017

Highly energetic phenomena in water electrolysis

Water electrolysis performed in microsystems with a fast change of voltage polarity produces optically invisible nanobubbles containing H2 and O2 gases. In this form the gases are able to the reverse reaction of water formation. Here we report extreme phenomena observed in a millimeter-sized open system. Under a frequency of driving pulses above 100 kHz the process is accompanied by clicking sounds repeated every 50 ms or so. Fast video reveals that synchronously with the click a bubble is growing between the electrodes which reaches a size of 300 um in 50 us. Detailed dynamics of the system is monitored by means of a vibrometer by observing a piece of silicon floating above the electrodes. The energy of a single event is estimated as 0.3 uJ and a significant part of this energy is transformed into mechanical work moving the piece. The observations are explained by the combustion of hydrogen and oxygen mixture in the initial bubble with a diameter of about 40 um. Unusual combustion mechanism supporting spontaneous ignition at room temperature is responsible for the process. The observed effect demonstrates a principal possibility to build a microscopic internal combustion engine.

cond-mat.soft↗

arXiv2016

Pressure-induced phonon freezing in the ZnSeS II-VI mixed crystal: phonon-polaritons and ab initio calculations

Near-forward Raman scattering combined with ab initio phonon and bond length calculations is used to study the phonon-polariton transverse optical modes (with mixed electrical and mechanical character) of the II-VI ZnSeS mixed crystal under pressure. The goal of the study is to determine the pressure dependence of the poorly resolved percolation-type Zn-S Raman doublet of the three oscillator [1(Zn-Se),2(Zn-S)] ZnSe68S32 mixed crystal, which exhibits a phase transition at approximately the same pressure as its two end compounds (~14 GPa, zincblende-to-rocksalt), as determined by high-pressure x-ray diffraction. We find that the intensity of the lower Zn-S sub-mode of ZnSe68S32, due to Zn-S bonds vibrating in their own (S-like) environment, decreases under pressure (Raman scattering), whereas its frequency progressively converges onto that of the upper Zn- S sub-mode, due to Zn-S vibrations in the foreign (Se-like) environment (ab initio calculations). Ultimately, only the latter sub-mode survives. A similar phonon freezing was earlier evidenced with the well-resolved percolation-type Be-Se doublet of ZnBeSe [Pradhan et al. Phys. Rev. B 81, 115207 (2010)], that exhibits a large contrast in the pressure-induced structural transitions of its end compounds. We deduce that the above collapse and convergence process is intrinsic to the percolation doublet of a short bond under pressure, at least in a ZnSe-based mixed crystal, and not due to any pressure-induced structural transition.

cond-mat.mtrl-sci↗

arXiv2015

Transmission through correlated Cu$_n$CoCu$_n$ heterostructures

The effects of local electronic interactions and finite temperatures upon the transmission across the Cu$_4$CoCu$_4$ metallic heterostructure are studied in a combined density functional and dynamical mean field theory. It is shown that, as the electronic correlations are taken into account via a local but dynamic self-energy, the total transmission at the Fermi level gets reduced (predominantly in the minority spin channel), whereby the spin polarization of the transmission increases. The latter is due to a more significant $d$-electrons contribution, as compared to the non-correlated case in which the transport is dominated by $s$ and $p$ electrons.

cond-mat.mtrl-sci↗

arXiv2012

Secondary phase Cu2SnSe3 vs. kesterite Cu2ZnSnSe4: similarities and differences in lattice vibration modes

The crystal structure of monoclinic semiconductor Cu2SnSe3 is optimized, in a first-principles LDA calculation by Siesta method, to be found in good agreement with available experimental data, on which base zone-center transversal phonon modes are further calculated. The comparison with a similar calculation for kesterite-phase Cu2ZnSnSe4 helps to identify vibration modes promising to serve as fingerprints for discrimination of these two materials from their lattice-dynamical properties. Moreover, a full analysis of vibration modes is done, which emphasizes an importance of structural motives present in Cu2SnSe3 but absent in kesterite, namely continuous planar chains and stripes of like cations/anions, for the manifestation of structure-specific vibration lines.

cond-mat.mtrl-sci↗

arXiv2011

Re-examination of the SiGe Raman spectra - Linear chain approximation and ab initio calculations

We propose a (three-dimension) -> (one-dimension) shift of paradigm for basic understanding of Raman spectra of random Si-Ge. Fair contour modeling of Raman spectra is achieved along the linear chain approximation via 1D-cluster version of the phenomenological Percolation scheme, originally developed for zincblende alloys, after ab initio calibration of the intrinsic Si-Si, Ge-Ge and Si-Ge Raman efficiencies. The 1D-cluster scheme introduces a seven-oscillator [1x(Ge-Ge), 4x(Si-Ge), 2x(Si-Si)] Raman behavior for SiGe, which considerably deviates from the currently admitted six-oscillator [1x(Ge-Ge), 1x(Si-Ge), 4x(Si-Si)] one. The 1D-cluster re-assignment of Raman lines is based on remarkable intensity-interplays with composition, known from the literature, but so far not properly understood. It is independently supported by ab initio calculation of the frequencies of bond-stretching modes along prototype impurity motifs taken as quasi-linear. Different numbers of Raman modes per bond indicate different sensitivities to the local environment of the Ge-Ge (insensitive), Si-Si (sensitive to 1st neighbors) and Si-Ge (sensitive to 2nd neighbors) bond-stretchings. Last, we compare the SiGe Percolation scheme with the current version for zincblende alloys, using GaAsP as a natural reference. The SiGe vs. GaAsP comparison is supported by ab initio calculation of local lattice relaxation/dynamics related to prototype impurity motifs that are directly transposable to the two crystal structures.

cond-mat.mtrl-sci↗

arXiv2008

Unification of the phonon mode behaviour in semiconductor alloys: Theory and ab initio calculations

We demonstrate how to overcome serious problems in understanding and classification of vibration spectra in semiconductor alloys, following from traditional use of the virtual crystal approximation (VCA). We show that such different systems as InGaAs (1-bond->1-mode behavior), InGaP (modified 2-mode) and ZnTeSe (2-bond->1-mode) obey in fact the same phonon mode behavior - hence probably a universal one - of a percolation-type (1-bond->2-mode). The change of paradigm from the `VCA insight' (an averaged microscopic one) to the `percolation insight' (a mesoscopic one) offers a promising link towards the understanding of alloy disorder. The discussion is supported by ab initio simulation of the phonon density of states at the zone-center of representative supercells at intermediary composition (ZnTeSe) and at the impurity-dilute limits (all systems). In particular, we propose a simple ab initio `protocol' to estimate the basic input parameters of our semi-empirical `percolation' model for the calculation of the 1-bond->2-mode vibration spectra of zincblende alloys. With this, the model turns self-sufficient.

cond-mat.mtrl-sci↗

arXiv2007

Linearized force constants method for lattice dynamics in mixed semiconductors

A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions. The method uses an observation that the interatomic force constants, calculated ab initio for a number of microscopic configurations in the systems cited, show a clear linear variation of the main (diagonal) values of the interatomic force constants with the corresponding bond length. We formulate simple rules about how to recover the individual 3x3 subblocks of the force constants matrix in their local (bonds-related) coordinate systems and how to transform them into a global (crystal cell-related) coordinate system. Test calculations done for 64-atom supercells representing different concentrations of (Zn,Be)Se and (Ga,In)As show that the phonon frequencies and compositions of eigenvectors are faithfully reproduced in a linearized force constants calculation, as compared to true ab initio calculations.

cond-mat.mtrl-sci↗

arXiv2007

Spontaneous ordering as an intrinsic effect at the mesoscopic scale: A vibrational insight in (Zn,Be)Se by Raman scattering and first-principles calculations

The recent finding of a 1-bond->2-phonon `percolation'-type behaviour in several random zincblende alloys, supporting an unsuspected 1-bond->2-mode behaviour in the bond length distribution, renews interest for a discussion of CuPt-type spontaneous ordering (CPSO) as a purely intrinsic effect. We investigate this key issue from both experimental (Raman scattering) and theoretical (first-principles bond length and phonon calculations) sides, focusing on Zn[1-x]Be[x]Se (0 2-phonon behaviour for the Be-Se species. Based on percolation, CPSO finds a previously missing natural explanation, at the mesosocopic scale. Also, the transfer of oscillator strength from the high- to the low-frequency Be-Se mode in the Raman spectra potentially emerges as a sensitive probe of CPSO in ZnBeSe. First-principles calculations indicate that the transfer is completed for the value of the long range order parameter of eta~0.5 in ZnBeSe2 (x~0.5), corresponding to a pure 1-bond->1-mode behaviour. With further ordering the alloy is forced to re-adopt a non-rewarding 1-bond->2-mode behaviour, due to the formation of ZnSe/BeSe micro-domains in the crystal. Therefore eta~0.5 appears as an intrinsic limit to CPSO in ZnBeSe2, and possibly in stoichiometric alloys in general.

cond-mat.mtrl-sci↗

arXiv2006

(Ga,In)P: A standard alloy in the classification of phonon mode behavior

Contrary to a broadly accepted assumption we show that random (Ga,In)P is not an exception with respect to the crude classification of the phonon mode behavior of random mixed crystals in terms of 1-bond->1-mode systems or 2-bond->1-mode systems, as established from the simple criterion derived by Elliott et al. [Rev.Mod.Phys. 46, 465 (1974)]. Consistent understanding of the puzzling Raman/infrared behavior of (Ga,In)P, that has been a subject of controversy, is achieved via a basic version of our 1-bond->2-mode model. The Raman/infrared features from (Ga,In)P are accordingly re-assigned, with considerable change with respect to the previous approaches. Besides, we show that the idea of two bond lengths per species in alloys, supported by our 1-bond->2-phonon picture, opens an attractive area for the discussion of spontaneous ordering in GaInP_2, and in mixed crystals in general. The whole discussion is supported by detailed re-examination of the (Ga,In)P Raman/infrared data in the literature, full contour modeling of the transverse and longitudinal optical Raman lineshapes via our phenomenological 1-bond->2-mode model, and first-principles bond length calculations.

cond-mat.mtrl-sci↗

arXiv2005

Electronic structure study by means of X-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet

The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and density functional calculations. There is good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 eV and 30 eV. Both theory and experiments show that the top of the valence band is dominated by the hybridization between Fe 3d and O 2p bands. From the shape of the Fe 2p spectra it is argued that Fe in the molecule is most likely in the 2+ charge state. Its neighboring atoms (O,N) exhibit a magnetic polarisation yielding effective spin S=5/2 per iron atom, giving a high spin state molecule with a total S=5 effective spin for the case of M = Fe.

cond-mat.mtrl-sci↗

arXiv2005

Magnetic interactions in Cu-containing heterospin polymer

The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel setting of S=1/2 spins of Cu(II) ions to those of organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominanty antiferromagnetic, and its magnitude estimated to be 67 inv.cm. This preference is discussed in terms of calculated electronic properties (densities of states, molecular orbitals).

cond-mat.mtrl-sci↗

arXiv2004

Lattice dynamics of mixed semiconductors (Be,Zn)Se from first-principles calculations

Vibration properties of Zn(1-x)Be(x)Se, a mixed II-VI semiconductor haracterized by a high contrast in elastic properties of its pure constituents, ZnSe and BeSe, are simulated by first-principles calculations of electronic structure, lattice relaxation and frozen phonons. The calculations within the local density approximation has been done with the Siesta method, using norm-conserving pseudopotentials and localized basis functions; the benchmark calculations for pure endsystems were moreover done also by all-electron WIEN2k code. An immediate motivation for the study was to analyze, at the microscopic level, the appearance of anomalous phonon modes early detected in Raman spectra in the intermediate region (20 to 80%) of ZnBe concentration. This was early discussed on the basis of a percolation phenomenon, i.e., the result of the formation of wall-to-wall --Be--Se-- chains throughout the crystal. The presence of such chains was explicitly allowed in our simulation and indeed brought about a softening and splitting off of particular modes, in accordance with experimental observation, due to a relative elongation of Be--Se bonds along the chain as compared to those involving isolated Be atoms. The variation of force constants with interatomic distances shows common trends in relative independence on the short-range order.

cond-mat.mtrl-sci↗