arXiv subjects

S. Azadi

Publications and source records attributed to S. Azadi.

16 recordsLinked to original sources

arXiv2026

From Entropy to Compression: Competing Thermodynamic Drivers of Structural Transitions in Transition Metals

Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects and compression. Using finite-temperature density functional theory, we construct pressure-temperature phase diagrams for 15 metals spanning hcp-, fcc-, and bcc-ground-state structures. The results reveal a systematic reduction of structural diversity with increasing electronic temperature, with stability increasingly dominated by the fcc structure, while hcp remains a persistent secondary phase and bcc stability is progressively suppressed. At elevated temperatures, fcc is broadly favored, whereas bcc is stabilized primarily by compression, leading to a material-dependent competition across the periodic table. These findings provide a unified framework for understanding structural transformations in electronically excited metals and highlight the importance of considering both electronic excitation and pressure in describing phase stability far from equilibrium.

cond-mat.mtrl-sci↗

arXiv2026

Volume Collapse Without a Structural Transition in Shock-Compressed FeO

We report x-ray diffraction and emission spectroscopy of FeO under laser-driven shock compression between 31-199 GPa. FeO retains the B1 (rocksalt) structure along the Hugoniot to the melt boundary at 191 GPa. While the phase and volume are broadly consistent with results from static compression, we observe an anomalous 7-10% volume collapse around 60 GPa absent in static experiments. We identify this as an isostructural high-spin to low-spin metallic transition in FeO. The low-spin state is directly evidenced by x-ray emission spectroscopy at 180 GPa.

cond-mat.mtrl-sci↗

arXiv2026

Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals

We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory. Helmholtz free-energy differences between competing hcp, fcc, and bcc phases are evaluated as functions of electronic temperature up to 7 eV, allowing us to identify solid-solid phase transitions driven by electronic entropy. The systems studied include Zr, Ti, Cd, Zn, Co, and Mg (hcp), Ni, Cu, Ag, Al, Pt, and Pb (fcc), and Cr, W, V, Nb, and Mo (bcc) in their ground-state structures. From the free-energy crossings, we extract the transition electronic temperatures and analyze systematic trends across the metallic systems. We found that all the studied systems go through one or two solid-solid phase transition caused purely by electronic entropy except Mg and Pb. Our results establish electronic entropy as a key factor governing structural stability in metals under strong electronic excitation.

cond-mat.mtrl-sci↗

arXiv2025

Resonating valence bond pairing energy in graphene by quantum Monte Carlo

We determine the resonating-valence-bond (RVB) state in graphene using real-space quantum Monte Carlo with correlated variational wave functions. Variational and diffusion quantum Monte Carlo (DMC) calculations with Jastrow-Slater-determinant and Jastrow-antisymmetrized-geminal-power ansatze are employed to evaluate the RVB pairing energy. Using a rectangular graphene sample that lacks $\pi/3$ rotational symmetry, we found that the single-particle energy gap near the Fermi level depends on the system size along the $x$-direction. The gap vanishes when the length satisfies $L_x=3n\sqrt{3}d$, where $n$ is an integer and $d$ is the carbon-carbon bond length, otherwise, the system, exhibits a finite gap. Our DMC results show no stable RVB pairing in the zero-gap case, whereas the opening of a finite gap near the Fermi level stabilizes the electron pairing. The DMC predicted absolute value of pairing energy at the thermodynamic limit for a finite-gap system is $\sim 0.48(1)$ mHa/atom. Our results reveal a feometry-driven electron pairing mechanism in the confined graphene nanostructure.

cond-mat.str-el↗

arXiv2025

Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation theories. Our results for bcc, fcc, and hcp phases predict solid-solid phase transitions in iron driven purely by electronic entropy and temperature. We found a phase transition from hcp to bcc at pressures above 200 GPa, which depends on the electronic temperature. An experimental observation of the stability of the bcc phase above 200 GPa by X-ray Free Electron Laser has recently been reported.

cond-mat.mtrl-sci↗

arXiv2025

Elastic properties of transition metal dichalcogenides

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals exchange-correlation functionals, we systematically investigate the influence of nonlocal interactions on lattice parameters, elastic constants, and mechanical moduli. Our results reveal a fundamental distinction between semiconducting and metallic TMDs: metallic compounds exhibit larger in-plane lattice parameters and reduced interlayer spacing, consistent with their bonding characteristics. We find that metallic TMDs display significantly lower in-plane stiffness and shear modulus compared to their semiconducting counterparts. We discuss this behaviour in the context of the observed charge density waves. In addition, we establish clear trends in the bulk, Young's, and shear moduli, demonstrating the role of atomic number and chemical composition in determining mechanical stability.

cond-mat.mtrl-sci↗

arXiv2025

Quantum Monte Carlo description of correlated electrons in two-dimensional FeSe

An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC) techniques to compute the correlation energies of double-layer FeSe with different geometrical configurations and compared them with those of isolated Fe and Se atoms. Variational and diffusion QMC calculations were carried out with Slater Jastrow trial wavefunctions employing two alternative forms for the homogeneous two-body pair correlation term. The ground-state energy was obtained in the thermodynamic limit using two types of trial wave functions of JDFT, in which only the Jastrow factor is optimized while the Slater determinant is derived from the local density approximation, and JSD, where both the Jastrow factor and the Slater determinant are optimized simultaneously. Our results indicate that the correlation energy of double layer FeSe at the thermodynamic limit is mainly determined by the atomic contributions, with the bonding between atoms playing a comparatively minor role in it. After optimizing the interlayer separation of double-layer FeSe under tensile strain, we analyze the correlation energy as a function of strain and separation. We found that with increasing tensile stretch and interlayer spacing, the correlation energy of double-layer FeSe stochastically approaches that of its constituent atomic fragments.

cond-mat.str-el↗

arXiv2025

Quantum Monte Carlo study of the quasiparticle effective mass of the two-dimensional uniform electron liquid

The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional uniform electron liquid (2D-UEL)\@. The many-body finite-size errors are minimized by performing simulations for three system sizes with the number of electrons $N=146$, 218, and 302 for paramagnetic and $N=151$ for ferromagnetic systems. We consider 2D-UEL to be within the metallic density range $1\leq r_s \leq 5$. The VMC and DMC results predict that the quasiparticle effective mass $m^*$ of the paramagnetic 2D-UEL at high density $r_s=1$ is very close to 1, suggesting that effective mass renormalization due to electron-electron interaction is negligible. We find that $m^*$ of the paramagnetic 2D-UEL obtained by the VMC and DMC methods increases by $r_s$ but with different slopes. Our VMC and DMC results for ferromagnetic 2D-UEL indicate that $m^*$ decreases rapidly by reducing the density due to the strong suppression of the electron-electron interaction.

cond-mat.str-el↗

arXiv2024

Phase transitions of Fe$_2$O$_3$ under laser shock compression

We present in-situ x-ray diffraction and velocity measurements of Fe$_2$O$_3$ under laser shock compression at pressures between 38-116 GPa. None of the phases reported by static compression studies were observed. Instead, we observed an isostructural phase transition from $\alpha$-Fe$_2$O$_3$ to a new $\alpha^\prime$-Fe$_2$O$_3$ phase at a pressure of 50-62 GPa. The $\alpha^\prime$-Fe$_2$O$_3$ phase differs from $\alpha$-Fe$_2$O$_3$ by an 11% volume drop and a different unit cell compressibility. We further observed a two-wave structure in the velocity profile, which can be related to an intermediate regime where both $\alpha$ and $\alpha^\prime$ phases coexist. Density functional theory calculations with a Hubbard parameter indicate that the observed unit cell volume drop can be associated with a spin transition following a magnetic collapse.

cond-mat.mtrl-sci↗

arXiv2022

First Dark Matter Search Results from the LUX-ZEPLIN (LZ) Experiment

The LUX-ZEPLIN experiment is a dark matter detector centered on a dual-phase xenon time projection chamber operating at the Sanford Underground Research Facility in Lead, South Dakota, USA. This Letter reports results from LUX-ZEPLIN's first search for weakly interacting massive particles (WIMPs) with an exposure of 60~live days using a fiducial mass of 5.5 t. A profile-likelihood ratio analysis shows the data to be consistent with a background-only hypothesis, setting new limits on spin-independent WIMP-nucleon, spin-dependent WIMP-neutron, and spin-dependent WIMP-proton cross sections for WIMP masses above 9 GeV/c$^2$. The most stringent limit is set for spin-independent scattering at 36 GeV/c$^2$, rejecting cross sections above 9.2$\times 10^{-48}$ cm$^2$ at the 90% confidence level.

hep-ex↗

arXiv2022

Discovering Quantum Phase Transitions with Fermionic Neural Networks

Deep neural networks have been extremely successful as highly accurate wave function ans\"atze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such ansatz, FermiNet, to calculations of the ground states of periodic Hamiltonians, and study the homogeneous electron gas. FermiNet calculations of the ground-state energies of small electron gas systems are in excellent agreement with previous initiator full configuration interaction quantum Monte Carlo and diffusion Monte Carlo calculations. We investigate the spin-polarized homogeneous electron gas and demonstrate that the same neural network architecture is capable of accurately representing both the delocalized Fermi liquid state and the localized Wigner crystal state. The network is given no \emph{a priori} knowledge that a phase transition exists, but converges on the translationally invariant ground state at high density and spontaneously breaks the symmetry to produce the crystalline ground state at low density.

physics.comp-ph↗

arXiv2018

Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the non-local correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. Beside the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

cond-mat.soft↗

arXiv2013

Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The $GW$ band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the $GW$ band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa [Phys. Rev. Lett. {\bf 108}, 146402 (2012)] may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal close packed $P6_3/m$ structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {\bf 82}, 060101(R) (2010)], which also reported a hexagonal close packed arrangement of hydrogen molecules.

cond-mat.mtrl-sci↗

arXiv2013

Fate of density functional theory in high-pressure solid hydrogen

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton zero-point energy using three popular exchange-correlation functionals: the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the semi-local Becke-Lee-Yang-Parr (BLYP) functional. We focus on the solid molecular P$6_3$/m, C2/c, Cmca-12, and Cmca structures in the pressure range from $100<P<500$ GPa over which phases I, II and III are observed experimentally. At the static level of theory, in which proton zero-point energy is ignored, the LDA, PBE and BLYP functionals give very different structural transition and metallization pressures, with the BLYP phase diagram in better agreement with experiment. Nevertheless, all three functionals provide qualitatively the same information about the band gaps of the four structures and the phase transitions between them. Going beyond the static level, we find that the frequencies of the vibron modes observed above 3000 cm$^{-1}$ depend strongly on the choice of exchange-correlation functional, although the low-frequency part of the phonon spectrum is little affected. The largest and smallest values of the proton zero-point energy, obtained using the BLYP and LDA functionals, respectively, differ by more than 10 meV/proton. Including the proton zero-point energy calculated from the phonon spectrum within the harmonic approximation improves the agreement of the BLYP and PBE phase diagrams with experiment. Taken as a whole, our results demonstrate the inadequacy of mean-field-like density functional calculations of solid molecular hydrogen in phases I, II and III and emphasize the need for more sophisticated methods.

cond-mat.mtrl-sci↗

arXiv2010

Systematically convergent method for accurate total energy calculations with localized atomic orbitals

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our results with the ones obtained with a standard quantum chemistry package for the simple benzene molecule. We find perfect agreement for small basis set and show that, within our scheme, it is possible to work with a very large basis in an efficient and stable way. Therefore we can avoid to introduce any extrapolation to reach the CBS limit. In our study we have also carried out variational Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) with a standard many-body wave function (WF) defined by the product of a Slater determinant and a Jastrow factor. Once the Jastrow factor is optimized by keeping fixed the Slater determinant provided by our new scheme, we obtain a very good description of the atomization energy of the benzene molecule only when the basis of atomic orbitals is large enough and close to the CBS limit, yielding the lowest variational energies.

cond-mat.str-el↗

arXiv2009

Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The method uses a constrained variational optimization, based on an expansion of the geminal in terms of molecular orbitals. It is shown that the most relevant non-dynamical correlations are correctly reproduced once an appropriate number $n$ of molecular orbitals is considered. The value of $n$ is determined by requiring that, in the atomization limit, the atoms are described by Hartree-Fock Slater determinants with Jastrow correlations. The energetics, as well as other physical and chemical properties, are then given by an efficient variational approach based on standard quantum Monte Carlo techniques. We test this method on a set of homonuclear (Be2, B2, C2, N2, O2, and F2) and heteronuclear (LiF, and CN) dimers for which strong non-dynamical correlations and/or weak van der Waals interactions are present.

cond-mat.mtrl-sci↗