arXiv subjects

Gueorgui Kostov Gueorguiev

Publications and source records attributed to Gueorgui Kostov Gueorguiev.

3 recordsLinked to original sources

arXiv2026

Local coordination, structural softening, and polarization-switching energetics in Sc-alloyed GaN

Sc-alloyed wurtzite nitrides exhibit strongly tunable electromechanical and ferroelectric properties, yet the relationship between their lattice evolution and local bonding environment remains insufficiently established, particularly in Sc$_x$Ga$_{1-x}$N. Here, we investigate the structural and local bonding evolution of Sc$_x$Ga$_{1-x}$N across the dilute-to-intermediate composition range by combining X-ray diffraction, Sc K-edge X-ray absorption near edge structure (XANES), extended X-ray absorption fine structure (EXAFS) and first-principles calculations. Sc incorporation produces an anisotropic lattice expansion and a progressive reduction in the c/a ratio. XANES and EXAFS reveal a concurrent modification of the local environment around Sc, with the effective Sc-N coordination number increasing from 4.1(4) to 4.5(2) and the average Sc-N bond length increasing from 2.045(7) to 2.081(8)Å over x=0.06-0.26. The local response is accompanied by a reduction in the Sc K-edge pre-edge intensity, consistent with a gradual reduction of the local tetrahedral asymmetry. First-principles calculations show that these structural changes are associated with site-selective distortions around Sc and progressive flattening of the structural energy landscape. The calculated intrinsic polarization-switching barrier decreases from 24.2 to 19.0 meV/Å$^3$ with increasing Sc content, while the calculated piezoelectric stress coefficient (e$_{33}$) increases from 0.82 to 1.66~C/m$^2$ and elastic constant (C$_{33}$) decreases from 380 to 227~GPa, resulting in an increase of piezoelectric strain coefficient (d$_{33}$) from 2.99 to 12.46~pC/N. These results show that Sc incorporation progressively modifies the local coordination environment and structural energetics of ScGaN while the long-range wurtzite structure remains preserved over the investigated composition range.

cond-mat.mtrl-sci↗

arXiv2023

Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0W_0$ methods

Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive understanding of their formation mechanism by the ab initio modeling based on Synthetic Growth Concept. However, their electronic and optical properties, on which most of their foreseen applications are expected to depend, have not been investigated comprehensively. $G_0W_0$ is currently regarded as a gold-standard methodology with quasi-particle corrections to calculate electronic properties of materials in general. It is also the starting point for higher-order methods that study excitonic effects, such as those based on the Bethe-Salpeter equation. One major drawback of $G_0W_0$, however, is its computational cost, much higher than density-functional theory (DFT). Therefore, in many applications, it is highly desirable to answer the question of how well approaches based on DFT, such as e. g. LDA, LDA-1/2, and mBJ, can approximately reproduce $G_0W_0$ results with respect to the electronic and optical properties. Thus, the purpose of the present paper is to investigate how the DFT-based methodologies LDA, LDA-1/2, and mBJ can be used as tools to approximate $G_0W_0$ in studies of the electronic and optical properties of scaled down models of core-shell InAlN nanorods. For these systems, we observed that band gaps, density of states, dielectric functions, refractive indexes, absorption and reflectance coefficients are reasonably well described by LDA-1/2 and mBJ when compared to $G_0W_0$, however, at a much more favorable computational cost.

cond-mat.mtrl-sci↗

arXiv2022

2D graphitic-like gallium nitride and structural selectivity in confinement at graphene/SiC interface

Predictive first-principles calculations suggest graphitic-like GaN to be theoretically possible. Thus far, it has not been experimentally reported. We report on GaN monolayer in a buckled geometry obtained in confinement at graphene/SiC interface by metalorganic chemical vapor deposition (MOCVD). Conductive atomic force microscopy (C-AFM) has been employed to probe vertical current injection through the graphene/SiC interface and to establish the uniformity of the intercalated areas. Scanning transmission electron microscopy (S/TEM) has been employed for atomic resolution imaging and spectroscopy. Discontinuity in the anticipated stacking sequence of graphitic-like GaN monolayers has been exposed and reasoned as a case of simultaneous formation of Ga-N and Ga-O bonds. The formation of Ga-O bonds acquires importance in instigating chemical-species-specific structural selectivity in confinement at atom-size scale.

cond-mat.mtrl-sci↗