Elena Voloshina

Elena Voloshina
Shanghai University | SHU · Department of Physics

PhD

About

143
Publications
24,795
Reads
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2,707
Citations
Additional affiliations
June 2021 - present
ENSEMBLE3 CoE
Position
  • Senior Researcher
December 2017 - March 2018
Shanghai University
Position
  • Professor (Associate)
March 2014 - March 2014
Southern Federal University
Position
  • Lecturer
Description
  • Compact course of interdisciplinary lectures: “The role of van der Waals interactions in physics and chemistry: Insight from DFT and beyond” (8 h) (funded by the German Academic Exchange Service)
Education
October 1997 - October 2001
Southern Federal University
Field of study
  • Chemistry
September 1992 - August 1997
Southern Federal University
Field of study
  • Chemistry

Publications

Publications (143)
Article
Full-text available
he present paper considers the application of the method of the near-edge X-ray absorption spectroscopy (NEXAFS) for the investigation of the graphene-based systems (from free-standing graphene to the metal-intercalation-like systems). The NEXAFS spectra for the selected systems are calculated in the framework of the approach, which includes the ef...
Article
Full-text available
Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a multireference (MR) character. We performed a wave-function-based correlation treatment for these materials by means of the method of increments. As opposed to the single-ref...
Article
Full-text available
This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly" bonded graphene on Al(111) and Ni(111) are considered, where the Dirac cone is preserved or fully destroyed, res...
Article
Full-text available
Graphene, as a material with a small intrinsic spin-orbit interaction of approximately 1 µeV, has a limited application in spintronics. Adsorption of graphene on the surfaces of heavy-metals was proposed to induce the strong spin-splitting of the graphene π bands either via Rashba effect or due to the induced spin-orbit effects via hybridization of...
Article
Full-text available
The elegant approach on the synthesis of graphene on the strong ferromagnetic material Mn5Ge3 is proposed via intercalation of Mn in the graphene-Ge(111) interface. According to the DFT calculations, graphene in this strongly interacting system demonstrates the large exchange splitting of the graphene-derived π band. In this case only spin-up elect...
Article
Full-text available
The effect of the rare‐earth (RE) metals (La and Yb) intercalation on the electronic and magnetic properties of the graphene/Ni(111) interface is studied using state‐of‐the‐art density functional theory calculations. In both systems, the intercalation of RE leads to the dramatic decrease of the magnetic moments of the Ni‐interface atoms and to the...
Preprint
Full-text available
Presently a lot of efforts are devoted to the investigation of new two-dimensional magnetic materials, which are considered as promising for the realization of the future electronics and spintronics devices. However, the utilization of these materials in different junctions requires complicated processing that in many cases leads to unwanted parasi...
Article
Full-text available
The effect of Y intercalation on the atomic, electronic, and magnetic properties of the graphene/Co(0001) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene/Y/Co(0001) interface are considered: (i) graphene/Y/Co(0001), (ii) graphene/1ML-YCo2/Co(0001), and (iii) graphene/bu...
Article
Full-text available
Presently a lot of efforts are devoted to the investigation of new two-dimensional magnetic materials, which are considered as promising for the realization of the future electronics and spintronics devices. However, the utilization of these materials in different junctions requires complicated processing that in many cases leads to unwanted parasi...
Article
Full-text available
A broad family of the nowadays studied low-dimensional systems, including 2D materials , demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies of the electronic correlation effects in the new 2D materials is of paramount importance for the understandin...
Preprint
Full-text available
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX$_3$ (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPX$_3$ in the vicinity of the Fermi level leading...
Preprint
Full-text available
The electronic and magnetic properties of pristine CrPSe$_3$ and mixed Cr$_{1\textrm{-}x}$M$_x$PSe$_3$ (M = Zn, Cd, Hg) monolayers were studied using density functional theory including an on-site Coulomb term (DFT$+U$) and tight-binding approach (TBA). While pristine CrPSe$_3$ monolayer has an antiferromagnetic (AFM) ground state, its alloying wit...
Preprint
Full-text available
Recent studies reported on the synthesis and characterization of several bulk crystals of layered metal triselenophosphites MPSe$_3$ (M = transition metals). In these works characterization was performed via a combination of different bulk- and surface-sensitive experimental methods accompanied by DFT calculations. However, the critical examination...
Preprint
Full-text available
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable config...
Preprint
Full-text available
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se). The calculated interlayer cleavage energies of MnPX$_3$ monolayers indicate the energetic possibility to be exfo...
Preprint
Full-text available
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and magnetic properties of graphene on ferromagnetic Ni(111) layer via intercalation of halogen atoms (X = F, Cl, Br)...
Preprint
Full-text available
The electronic structure of the natural topological semimetal Co$_3$Sn$_2$S$_2$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES). Although, the significant increase of the Co\,$3d$ valence band emission is observed at the Co\,$2p$ absorption edge in the ResPES experiments,...
Preprint
Full-text available
A broad family of the nowadays studied low-dimensional systems, including 2D materials, demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies of the electronic correlation effects in the new 2D materials is of paramount importance for the understanding...
Preprint
Full-text available
The intercalation of different species in graphene-metal interfaces is widely used to stabilise the artificial phases of different materials. However, formation of the surface alloys upon the guest-metal intercalation is still an open question, which is very important for the fabrication of graphene-based interfaces with desired properties. Here, t...
Preprint
Full-text available
Layered transition metal trichalcogenides MPX$_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX$_3$ are the most promising ones due to the match their electronic structures for the oxygen and hydrogen evolution r...
Preprint
Full-text available
The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow to discriminate between atomi...
Article
Anionic lithium-containing species were predicted to impact ionic liquid-based electrochemical applications but have hitherto never been isolated from ionic liquid systems. Here, we report the first representatives of this class of compounds, ino-chloridolithates, comprising [LiCl2]− and [Li2Cl3]− polyanions from ionothermal reactions. Such compoun...
Article
Full-text available
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work, the modification of the electronic and magnetic properties of graphene on ferromagnetic Ni(111) layer via intercalation of halogen atoms (X = F, Cl, Br...
Article
Full-text available
Layered transition metal trichalcogenides MPX3 (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX3 are the most promising ones because their electronic structures, band gaps and positions of the valence and conduction...
Technical Report
Full-text available
Recently Gao et al. (Sci. Adv. 2021; 7: eabg7054, 23 July 2021) reported on the experimental demonstration of the graphene-mediated magnetic exchange coupling between nickel (Ni) nanomagnets and further suggesting that prepared graphene/Ni-nano-islands heterostructure exhibits ideal two-dimensional ferromagnetism with Curie temperature up to 80 K....
Article
Stacked 2D Materials Stacked two-dimensional materials are achieved and analyzed in a surface science approach: Hexagonal boron nitride (h-BN) is formed on Pt(111) by the thermal decomposition of molecular precursor ammonia borane. A temporary Pt film deposited on h-BN serves as the platform for subsequent graphene growth using ethylene. The interc...
Article
Full-text available
In the studies presented here, the subsequent growth of graphene on hexagonal boron nitride (h-BN) is achieved by the thermal decomposition of molecular precursors and the catalytic assistance of metal substrates. The epitaxial growth of h-BN on Pt(111) is followed by the deposition of a temporary Pt film that acts as a catalyst for the fabrication...
Article
Full-text available
Using density functional theory (DFT) calculations and angle-resolved photoemission spectroscopy (ARPES) the structural and electronic properties of graphene on the surface and subsurface Co-Ir alloy are investigated upon the intercalation of Co in graphene/Ir(111). It is found computationally that the interaction strength between graphene and subs...
Article
Full-text available
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX3 (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPX3 in the vicinity of the Fermi level leading to the...
Article
Full-text available
The electronic structure of high-quality van der Waals NiPS3 crystals was studied using near-edge X-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow one to discriminate between atom...
Article
Full-text available
The intercalation of different species in graphene–metal interfaces is widely used to stabilize the artificial phases of different materials, which in some cases leads to the formation of the surface alloys between atoms of the guest metal and the substrate. Here, the interfaces of graphene with Ru(0001) and Ir(111) were modified using intercalatio...
Article
Full-text available
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable config...
Article
Full-text available
The electronic and magnetic properties of pristine CrPSe3 and mixed Cr1−xMxPSe3 (M = Zn, Cd, Hg) monolayers are studied using density functional theory including an on‐site Coulomb term (density functional theory (DFT)+U) and tight‐binding approach. While pristine CrPSe3 monolayer has an antiferromagnetic ground state, its alloying with MPSe3 may g...
Preprint
The recent discovery of the ability to perform direct epitaxial growth of graphene layers on semiconductor Ge surfaces led to the huge interest to this topic. One of the reasons for this interest is the chance to overcome several present-day drawbacks on the way of the graphene integration in the modern semiconductor technology. The other one is co...
Article
Full-text available
Recent studies reported on the synthesis and characterization of several bulk crystals of layered metal triselenophosphites MPSe3 (M = transition metals). In these works characterization was performed via a combination of different bulk- and surface-sensitive experimental methods accompanied by DFT calculations. However, the critical examination of...
Article
Full-text available
The recent discovery of the ability to perform direct epitaxial growth of graphene layers on semiconductor Ge surfaces led to the huge interest to this topic. One of the reasons for this interest is the chance to overcome several present-day drawbacks on the way of the graphene integration in the modern semiconductor technology. The other one is co...
Article
Full-text available
The modification of graphene band structure, in particular via induced spin-orbit coupling, is currently a great challenge for the scientific community from both a fundamental and applied point of view. Here, we investigate the modification of the electronic structure of graphene (gr) initially adsorbed on Ir(111) via intercalation of one monolayer...
Article
Full-text available
Based on density functional theory (DFT), we performed first-principles studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenides MnPX3 (X = S and Se). The calculated interlayer cleavage energies of the MnPX3 monolayers indicate the energetic possibility to be ex...
Article
Silicon nanoribbons – one dimensional silicon structures with a pentagonal atomic structure and mixed sp²- and sp³-hybridisation – grow on Ag(110) upon deposition of silicon. These nanostructures are viewed as promising candidates for modern day electronics as they are comprised of the same element as today’s semiconductor devices. Even though they...
Preprint
An elegant approach on the synthesis of graphene on the strong ferromagnetic (FM) material Mn$_5$Ge$_3$ is proposed via intercalation of Mn in the graphene-Ge(111) interface. According to the DFT calculations, graphene in this strongly interacting system demonstrates the large exchange splitting of the graphene-derived $\pi$ band. In this case only...
Preprint
Full-text available
Near-ambient pressure XPS and STM experiments are performed to study the intercalation of oxygen and nitrogen at different partial gas pressures and different temperatures in the graphene/Ni/Ir(111) system of different morphologies. We performed detailed experiments on the investigation of the chemical state and topography of graphene, before and a...
Article
Full-text available
Near-ambient pressure XPS and STM experiments are performed to study the intercalation of oxygen and nitrogen at different partial gas pressures and different temperatures in the graphene/Ni/Ir(111) system of different morphologies. We performed detailed experiments on the investigation of the chemical state and topography of graphene before and af...
Article
Full-text available
Experimental and theoretical studies of manganese deposition on graphene/Ni(111) shows that a thin ferromagnetic Ni3Mn layer, which is protected by the graphene overlayer, is formed upon Mn intercalation. The electronic bands of graphene are affected by Ni3Mn interlayer formation through a slight reduction of n-type doping compared to graphene/Ni(1...
Article
The interaction of water with the basal plane (0001) of α-Fe2O3 (hematite) is a fundamental and challenging topic in the fields of surface science and earth science. Despite intensive investigations, many issues remain still unclear especially due to the lack of direct spectroscopic evidence. Here, water adsorption on the pristine Fe-terminated α-F...
Article
The correct modeling of graphene‐metal interfaces is crucial for the description of different properties of these systems. In article number 1800063, Elena Voloshina and Yuriy Dedkov present large‐scale super‐cell calculations used for the description of electronic and spin structures of different graphene/high‐Z‐metal systems. This study criticall...
Preprint
Full-text available
Graphene, as a material with a small intrinsic spin-orbit interaction of approximately 1 $\mu$eV, has a limited application in spintronics. Adsorption of graphene on the surfaces of heavy-metals was proposed to induce the strong spin-splitting of the graphene $\pi$-bands either via Rashba effect or due to the induced spin-orbit effects via hybridiz...
Article
Full-text available
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are investigated on the local (nm) and macro (from $\mu\mathrm{m}$ to mm) scales via a combination of different microscopic a...
Article
Full-text available
The electronic properties of graphene can be efficiently altered upon interaction with the underlying substrate resulting in a dramatic change of charge carrier behavior. Here, the evolution of the local electronic properties of epitaxial graphene on a metal upon the controlled formation of multilayers, which are produced by intercalation of atomic...
Article
Full-text available
Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath graphene on Ir(111) and Ru(0001), respectively, that allows to change the charge state of graphene as well as to mod...
Chapter
Full-text available
Graphene, a single layer of 𝑠𝑝2 hybridized carbon atoms arranged in a honeycomb lattice, is a subject of enormous number of recent theoretical and experimental studies. As a pure 2D material it was proposed for many applications, starting from the protective layer for metals and semiconductors, till its applications in nanoelectronics, where its un...
Article
Full-text available
The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of graphene on n-doped semiconducting Ge(110) by using an atomic carbon source and the study of the structural and elect...
Article
Full-text available
We report the preparation of the interface between graphene and the strong Rashba-split BiAg2 surface alloy and investigatigation of its structure as well as the electronic properties by means of scanning tunneling microscopy/spectroscopy and density functional theory calculations. Upon evaluation of the quasiparticle interference patterns the unpe...
Article
Full-text available
Recently a paper of Klimovskikh et al. was published presenting experimental and theoretical analysis of the graphene/Pb/Pt(111) system. The authors investigate the crystallographic and electronic structure of this graphene-based system by means of LEED, ARPES, and spin-resolved PES of the graphene $\pi$ states in the vicinity of the Dirac point of...
Article
Full-text available
The combination of the surface science techniques (STM, XPS, ARPES) and density-functional theory calculations was used to study the decoupling of graphene from Ni(111) by oxygen intercalation. The formation of the antiferromagnetic (AFM) NiO layer at the interface between graphene and ferromagnetic (FM) Ni is found, where graphene protects the und...
Article
Full-text available
The stability and reactivity of the hematite, Fe2O3(0001) surface are studied by density functional theory including an on-site Coulomb term (DFT+U). Even under oxygen rich conditions, the metal-terminated surface is shown to be stable. On this surface termination, the isolated water molecule forms a heterolytically dissociated structure with the O...
Article
The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 m...