Current Organizations / Institutes

The organizations/institutes from the scholar's latest article

Previous Organizations / Institutes

The organizations / institutes from the scholar's other articles in the past ten years


Hassan Chamati has a total of 73 co-authors. Here are the top co-authors by number of shared publications:


Latest Publications

  • Open Access

    Atomic-Scale Molecular Dynamics Modeling of Iron Oxides: Surface Properties and Methodologies

    by Nikoleta Ivanova, Hassan Chamati

    Iron oxides, including hematite (α-Fe2O3), magnetite (Fe3O4), and maghemite (γ-Fe2O3), play central roles in catalysis, corrosion, environmental remediation, magnetic nanotechnology, and energy storage. Molecular dynamics simulations have become an essential tool for understanding their structural, magnetic, and interfacial behavior at the atomic scale. This review provides a comprehensive overview of MD methodologies applied to these materials, spanning classical force fields, reactive force fields, ab initio molecular dynamics, and emerging machine learning interatomic potentials. Particular emphasis is placed on facet-dependent surface chemistry, especially the contrast between compact (111) and open (110) planes, and on adsorption processes involving water, nitrogen-containing molecules, and representative organic compounds. The review highlights recent advances in force field development, redox modeling, and multiscale simulation strategies while critically identifying limitations related to charge transfer, mixed valence, vacancy ordering, and magnetic–chemical coupling. Finally, future perspectives are outlined toward quantitatively predictive, facet-resolved, and magnetically aware simulations of iron oxide interfaces. These developments are expected to tightly link atomistic insights with experimental observations and guide the rational design of iron oxide-based functional materials.

  • Open Access

    Spin-lattice dynamic simulation of the quasiparticle excitations spectra in the magnetic bcc iron

    by Elena Angelova, Hassan Chamati

    We exploit the high capabilities of a numerical technique that integrates molecular and spin dynamics simulation complemented with an auxiliary postprocessing code to evaluate the phonon and magnon dispersion curves in magnetic crystals. We apply the method to the magnetic bcc Fe at $$T=300$$ T = 300 K using the EAM potential developed by Chamati et al. (Surf. Sci. 600:1793, 2006, https://doi.org/10.1016/j.susc.2006.02.010 ) and demonstrate that the method enables identifying all resonant frequencies in the phonon and magnon spectra. Moreover, we computed the sound velocities, the quasiparticles lifetime and the exchange parameter in the magnon dispersion relation at small wavevectors. The obtained results are found to only qualitatively agree with their counterparts acquired using similar computational techniques, but dissimilar interatomic potentials and/or magnetic exchange function from one hand and to differ from those worked out via density functional theory methods from the other. We point out that a very good agreement between the experiment and the simulation outcomes of magnon and phonon dispersion laws confirms that the named EAM potential is valuable for modeling various kinetic, magnetoelastic and thermodynamic properties of iron.


  • Open Access

    Propagation of solitons in easy-axis ferromagnetic chains with extended inhomogeneities

    by R. Kamburova, M. Primatarowa, H. Chamati

    We investigate the impact of extended inhomogeneities on the dynamics of nonlinear magnetic excitations (solitons) propagating in a single-ion anisotropic Heisenberg spin chain. The extended inhomogeneous domain consists of a set of neighboring spins with disruption of the exchange interaction and/or easy-axis anisotropy. To explore the dynamics of the magnetization, we derive the corresponding Schrödinger equation incorporating linear and nonlinear perturbative terms. While, in the case of a homogeneous chain with an easy-axis anisotropy, the ensuing equation possesses a bright soliton-like solution, an extended inhomogeneity in the spin coupling and/or the anisotropy leads to a physically rich behavior in the soliton dynamics. An inhomogeneous domain with enhanced exchange interaction induces a potential barrier that either transmits or reflects the incident soliton. On the other hand, a segment with reduced coupling brings about a potential well that for a given range of initial velocities and exchange interaction mismatch the scattering patterns exhibits periodic regions of transmissions and trapping as a function of the length of the inhomogeneous domain. The transmission is associated with an excitation and a subsequent resonant de-excitation of the soliton’s shape oscillations at the well boundaries. A thorough analysis shows that the oscillations emanate from the interference of the solitons with emitted spin waves. The interplay of the exchange interaction and single-ion anisotropy mismatch leads to unusual soliton dynamics promoting a complex potential profile in the inhomogeneous domain.


  • Open Access

    Kondo s–d exchange in the CuO2 plane as the long-sought interaction determining Tc in cuprates

    by Todor M. Mishonov, Nedeltcho I. Zahariev, Hassan Chamati, Albert M. Varonov


  • Open Access

    Spectra of Elementary Excitations in Bulk Iron

    by Elena Angelova, Hassan Chamati

    We present a comprehensive review on the major role played by quasiparticles in the advancement of solid state physics with a focus on the elastic and magnetic excitations. The concept of phonons and magnons as quasiparticles is discussed and their relevant parameters including energy spectra are highlighted. The state-of-the-art in molecular and spin dynamics simulations of phonon and magnon spectra in bulk α-Fe by methods, such as the dynamic matrix and dynamic structure factor approach with the aid of different interatomic potentials, is thoroughly analyzed showing their advantages and inconveniences when used to compute the dispersion curves of phonons and magnons and their mutual interaction. This mini review constitutes a pertinent step toward the comprehension of coupled lattice vibrations and magnetic excitations dynamics, and it may stimulate novel research activities in spin transport phenomena.


  • Open Access

    Phase Behavior of Binary Mixtures of SOPC and Cholesterol

    by Nikoleta Ivanova, Hassan Chamati

    The major components of cell membranes are phospholipids. Due to their amphiphilic structure, in a solution they arrange in bilayers. The phase behavior of lipid bilayers and thus their functions, such as cellular organization, cellular transport, membrane fusion, drug delivery, and others, are susceptible to temperature changes and/or admixing with biologically active materials. A typical representative of phospholipids is SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) possessing a saturated hydrocarbon acyl chain and an unsaturated one, exhibiting a single cis double bond. Cholesterol plays a primordial role in maintaining the mechanical stability of the cell membrane. We present a comprehensive review of the phase behavior of the binary mixture of SOPC with cholesterol as a function of the temperature explored via atomistic molecular dynamics and Slipids force field in the vicinity of the experimental melting point, Tm = 279 K, corresponding to the temperature driven phase transition from the gel phase (Lβ) to the liquid disordered phase (Lα). The behavior of the thermodynamic properties and structural characteristics with different concentrations of cholesterol show that the pure SOPC bilayer and its counterpart mixed with 10 mol % cholesterol exhibit phase transitions at 277 and 276 K, respectively, and that cholesterol reinforces the fluidity of the bilayer leading to the emergence of a liquid ordered phase (Lo). At cholesterol contents larger than 30 mol %, the bilayer exhibits a liquid ordered phase (Lo) at any temperature. The ensuing phase diagram is found to reproduce reasonably well its counterpart constructed experimentally.


  • Open Access

    Quantum phase constraints as the origin of zero-field splitting: the case of [Ni(Me6tren)Cl](ClO4)

    by Miroslav Georgiev, Hassan Chamati

    Conducting a thorough theoretical study of the magnetic properties of the spin-one [Ni(Me6tren)Cl](ClO4) complex, the present paper unveils the most probable quantum effect underlying the seemingly unusual magnetic behavior of Nickel based complexes exhibiting trigonal (bi-)pyramidal coordination geometry. The study unequivocally shows that the constrained orbital motion of the valence electrons is a primordial quantum effect underlying the rise of a fine structure in the energy spectrum of these molecule magnets and consequently shapes their magnetic behavior. Furthermore, it reveals the ostensible nature of the huge zero-field splitting and points out to the most probable reason to the emergence of such a notion. Accordingly, the probed experimental magnetic properties of the studied complex reported in the literature are reproduced only after the implementation of phase constraints. The conventional approach accounting for the valence electrons as unconstrained does not fit to the experimental findings. The devised method can be applied to study the magnetic properties of all molecule magnets based on metal ions with highly filled valence subshell, including the polynuclear ones.


  • Open Access

    Probing Slipids Force Field for Phase Transitions in SOPC Lipid Bilayers with Various Cholesterol Concentrations

    by Nikoleta Ivanova, Hassan Chamati

    We explore the phase behavior of lipid bilayers containing SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) with various molar concentrations (0 mol%, 10 mol% and 30 mol%) of cholesterol. To this end, we performed extensive atomistic molecular dynamics simulations in conjunction with the Slipids force field with optimized parameters for the headgroups of phospholipids. We computed thermodynamic and structural quantities describing the ordering of the tails, the mobility of the heads and the arrangement of the lipids in the bilayers. We analyzed the behavior of the named quantities over the temperature range between 271 K and 283 K, where the experimentally determined melting temperature, Tm=279 K, lies, as well as at 400 K, which is used as a reference temperature. The obtained results are compared to available experimental data along with the outcome from molecular dynamics simulations of similar phospholipids containing different amounts of cholesterol. In the temperature interval of interest, we found evidence of the occurrence of a thermal-driven phase transition (melting) in both the pure system and the one with the lower concentration of cholesterol, while in the remaining system, the higher amount of cholesterol in the bilayer smears out the transitional behavior. Thus, we demonstrate the ability of the Slipids force field to predict the phase behavior of bilayers of SOPC and SOPC mixed with cholesterol.


  • Open Access

    Linear and Nonlinear Optics of Broad-Band Laser Pulses: Diffraction

    by Ekaterina Iordanova, Pavlina Miteva, Diana Dakova, Hassan Chamati, Georgi Yankov, Daniela A. Georgieva, Lubomir M. Kovachev

    The typical spectrally limited laser pulse in the near-infrared region is narrow-band up to 40-50 fs. Its spectral width Δk is much smaller than the carrying wavenumber k0 (Δk ≪ k0) . For such kinds of pulses, on distances of a few diffraction lengths, the diffraction is of a Fresnel's type and their evolution can be described correctly in the frame of the well-known paraxial evolution equation. The technology established in 1985 of amplification through chirping of laser pulses triggered remarkable progress in laser optics along with the construction of femtosecond (fs) laser facilities producing high intensity fields of the order of 1015-1021 W/cm2. However, the duration of the pulse was quickly shortened from picoseconds down to 5-6 fs, which have a broad-band nature (Δk ∼ k0). The linear and nonlinear propagation dynamics of broad-band pulses is quite different form their narrow-band counterparts. Here, we review the appropriate theoretical approach to study the evolution of the pulse. Moreover, we shed light on the different diffraction regimes inherent to both narrow-band and broad-band laser pulses and compare them to unveil the main differences. Using this very method, in subsequent papers, we will investigate the influence of the dispersion and nonlinearity on the laser pulse propagation in isotropic media.


  • Open Access

    Magnetic Behavior of Trigonal (Bi-)pyramidal 3d8 Mononuclear Nanomagnets: The Case of [Ni(MDABCO)2Cl3]ClO4

    by Miroslav Georgiev, Hassan Chamati

    This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi- and pyramidal 3d8 mono- and polynuclear nanomagnets. The focus lies on entirely unraveling the system's intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d8 systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measurable quantities. We successfully characterize the experimentally observed magnetic anisotropy properties of a slightly distorted trigonal bipyramidal Ni2+ coordination complex, demonstrating that such compounds do not exhibit intrinsic huge zero-field splitting and inherent giant magnetic anisotropy. We reproduce qualitatively and quantitatively the behavior of the low-field magnetic susceptibility, magnetization, low-, and high-field electron paramagnetic resonance spectroscopy measurements and provide an in-depth analysis of the obtained results.