arXiv subjects

M. S. Bahramy

Publications and source records attributed to M. S. Bahramy.

At least 19 recordsLinked to original sources

arXiv2026

Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides

Electronic entropy is usually treated as a secondary correction to structural stability, but under strong electronic excitation it can become a primary thermodynamic driving force. Here we show that electronic entropy can drive both polymorphic and stoichiometric phase transformations in compressed iron oxides. Using finite-temperature density functional theory, we calculate the electronic-temperature-dependent Gibbs free energies of Fe$_2$O, FeO, Fe$_4$O$_5$, Fe$_3$O$_4$, and multiple Fe$_2$O$_3$ polymorphs, including $α$-, $ι$-, $ζ$-, $η$-, and $θ$-Fe$_2$O$_3$, over the pressure range 60--260 GPa. At 60-140 GPa, electronic excitation mainly reorganizes the relative stability of Fe$_2$O$_3$ polymorphs, driving transitions from $ι$-Fe$_2$O$_3$ to $η$-Fe$_2$O$_3$. At 180 GPa, the free-energy landscape becomes strongly competitive as FeO is stabilized over an intermediate range of electronic temperature, while $η$-Fe$_2$O$_3$ becomes favourable at higher T. At 220-260 GPa, the lowest-free-energy phase at low T is the Fe-rich compound Fe$_2$O, but increasing electronic temperature stabilizes FeO. These results demonstrate that electronic entropy can control not only the relative stability of crystal structures at fixed composition, but also the competition between different iron-oxide stoichiometries. The predicted electronic-entropy-driven phase boundaries provide a route to nonthermal structural transformations in ultrafast and high-energy-density experiments.

cond-mat.mtrl-sci↗

arXiv2026

Emergence of Resonating Valence-Bond Correlations in Stretched Graphene

Electronic correlations in graphene are generally considered weak due to the large bandwidth of its $π$ electrons. Here we show that tensile expansion of the honeycomb lattice provides a direct route to enhancing correlation effects. Using variational and diffusion quantum Monte Carlo, we compare a conventional Jastrow-Slater determinant wave function with a resonating-valence-bond (RVB) Jastrow-antisymmetrized geminal product ansatz for a series of stretched graphene lattices. We find that the energy gain of the RVB state relative to the single-determinant description increases with bond expansion up to a critical strain $δ_{\mathrm{cr}}$, and decreases beyond it, revealing a nonmonotonic evolution of electronic correlations. The crossover is found to occur in the range $15\% < δ_{\mathrm{cr}} < 20\%$, in agreement with mechanical stability limits. This behavior indicates a transition from a weakly correlated Dirac semimetal to a regime with enhanced non-dynamic correlation and short-range singlet pairing. Our results provide direct many-body evidence that lattice expansion drives graphene into a regime where RVB-like correlations become energetically favorable, offering a simple route to tuning correlation effects in Dirac materials.

cond-mat.str-el↗

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

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 $π/3$ 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

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

Resonant interlayer coupling in NbSe$_2$-graphite epitaxial moir{é} superlattices

Moir{é} heterostructures, created by stacking two-dimensional (2D) materials together with a finite lattice mismatch or rotational twist, represent a new frontier of designer quantum materials. Typically, however, this requires the painstaking manual assembly of heterostructures formed from exfoliated materials. Here, we observe clear spectroscopic signatures of moir{é} lattice formation in epitaxial heterostructures of monolayer (ML) NbSe$_2$ grown on graphite substrates. Our angle-resolved photoemission measurements and theoretical calculations of the resulting electronic structure reveal moir{é} replicas of the graphite $π$ states forming pairs of interlocking Dirac cones. Interestingly, these intersect the NbSe$_2$ Fermi surface at the $\mathbf{k}$-space locations where NbSe$_2$'s charge-density wave (CDW) gap is maximal in the bulk. This provides a natural route to understand the lack of CDW enhancement for ML-NbSe$_2$/graphene as compared to a more than four-fold enhancement for NbSe$_2$ on insulating support substrates, and opens new prospects for using moir{é} engineering for controlling the collective states of 2D materials.

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 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

Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe

Quantum phenomena emerging from the interaction of light and matter in low-dimensional systems hold great potential for future quantum technologies. Here, using first-principles calculations incorporating non-local van der Waals interactions and Hubbard corrections, we report simultaneous structural expansion and magnetic collapse in bilayer FeSe induced by photoexcited hot electrons. Our calculations reveal that, while bulk FeSe is paramagnetic, as observed experimentally, double-layer FeSe exhibits robust {\it staggered} antiferromagnetic order at low temperatures with a net site magnetization of $\sim 2.75~μ_B$/Fe. However, increasing the density of photoexcited electrons systematically enhances the internal electronic entropy, leading to a complete collapse of antiferromagnetic order accompanied by an abrupt expansion of the interlayer separation. Our findings suggest the structural and magnetic properties of FeSe thin films can be finely tuned via ultrafast laser excitation, offering a pathway to control quantum phases in iron-based compounds through electronic temperature.

cond-mat.mtrl-sci↗

arXiv2022

Correlation-driven electronic nematicity in the Dirac semimetal BaNiS2

In BaNiS2 a Dirac nodal-line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy, we discover signs of correlated-electron behavior, namely electronic nematicity appearing as a pair of C2-symmetry striped patterns in the local density-of-states at ~60 meV above the Fermi energy. In observations of quasiparticle interference, as well as identifying scattering between Dirac cones, we find that the striped patterns in real space stem from a lifting of degeneracy among electron pockets at the Brillouin zone boundary. We infer a momentum-dependent energy shift with d-form factor, which we model numerically within a density wave equation framework that considers spin-fluctuation-driven nematicity. This suggests an unusual mechanism driving the nematic instability, stemming from only a small perturbation to the Fermi surface, in a system with very low density of states at the Fermi energy. The Dirac points lie at nodes of the d-form factor, and are almost unaffected by it. These results highlight BaNiS2 as a unique material in which Dirac electrons and symmetry-breaking electronic correlations coexist.

cond-mat.str-el↗

arXiv2022

Enhancement of superconductivity and its relation to lattice expansion in InTe

The quest to govern the driving forces behind superconductivity and gain control over the superconducting transition temperature $T_{c}$ is as old as the phenomenon itself. Microscopically, this requires a proper understanding of the evolution of electron-lattice interactions in their parameter space. We report such a controlled study on $T_{c}$ in In$_{x}$Te via fine-tuning the In stoichiometry $x$. We find that increasing $x$ from 0.84 to 1 results in an enhancement of $T_{c}$ from 1.3 K to 3.5 K accompanied by an increase of the electron-phonon coupling constant from 0.45 to 0.63. Employing first-principles calculations, we show that this behavior is driven by two factors, each taking the dominant role depending on $x$. For $x\lesssim 0.92$, the major role is played by the density of electronic states at the Fermi level. Above $x\sim 0.92$, the change in the density of states flattens while the enhancement of $T_{c}$ continues. We attribute this to a systematic softening of lattice vibrations, amplifying the electron-phonon coupling, and hence, $T_{c}$.

cond-mat.supr-con↗

arXiv2022

Observation of non-trivial topological electronic structure of orthorhombic SnSe

Topological electronic structures are key to the topological classification of quantum materials and play an important role in their physical properties and applications. Recently, SnSe has attracted great research interests due to its superior thermoelectric performance. However, it's topological nature has long been ignored. In this work, by combining synchrotron-based angle-resolved photoemission spectroscopy and ab-initio calculations, we systematically investigated the topological electronic structure of orthorhombic SnSe. By identifying the continuous gap in the valence bands due to the band inversion and the topological surface states on its (001) surface, we establish SnSe as a strong topological insulator. Furthermore, we studied the evolution of the topological electronic structure and propose the topological phase diagram in SnSe1-xTex. Our work reveals the topological non-trivial nature of SnSe and provides new understandings of its intriguing transport properties.

cond-mat.mtrl-sci↗

arXiv2021

Tomographic mapping of the hidden dimension in quasi-particle interference

Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the interpretation of QPI only works well for anisotropic materials, where the dispersion in the direction perpendicular to the surface can be neglected and the quasiparticle interference is dominated by a quasi-2D electronic structure. Here, we explore QPI imaging of galena, a material with an electronic structure that does not exhibit pronounced anisotropy. We find that the quasiparticle interference signal is dominated by scattering vectors which are parallel to the surface plane however originate from bias-dependent cuts of the 3D electronic structure. We develop a formalism for the theoretical description of the QPI signal and demonstrate how this quasiparticle tomography can be used to obtain information about the 3D electronic structure and orbital character of the bands.

cond-mat.mtrl-sci↗

arXiv2021

Pressure-induced collapse of ferromagnetism in Nickel

Transition metals, Fe, Co and Ni, are the canonical systems for studying the effect of external perturbations on ferromagnetism. Among these, Ni stands out as it undergoes no structural phase transition under pressure. Here we have investigated the long-debated issue of pressure-induced magnetisation drop in Ni from first-principles. Our calculations confirm an abrupt quenching of magnetisation at high pressures, not associated with any structural phase transition. We find that the pressure substantially enhances the crystal field splitting of Ni-$3d$ orbitals, driving the system towards a new metallic phase violating the Stoner Criterion for ferromagnetic ordering. Analysing the charge populations in each spin channel, we show that the next nearest neighbour interactions play a crucial role in quenching ferromagnetic ordering in Ni and materials alike.

cond-mat.mtrl-sci↗

arXiv2021

Berry curvature generation detected by Nernst responses in ferroelectric Weyl semimetal

The quest for nonmagnetic Weyl semimetals with high tunability of phase has remained a demanding challenge. As the symmetry breaking control parameter, the ferroelectric order can be steered to turn on/off the Weyl semimetals phase, adjust the band structures around the Fermi level, and enlarge/shrink the momentum separation of Weyl nodes which generate the Berry curvature as the emergent magnetic field. Here, we report the realization of a ferroelectric nonmagnetic Weyl semimetal based on indium doped Pb1 xSnxTe alloy where the underlying inversion symmetry as well as mirror symmetry is broken with the strength of ferroelectricity adjustable via tuning indium doping level and Sn/Pb ratio. The transverse thermoelectric effect, i.e., Nernst effect both for out of plane and in plane magnetic field geometry, is exploited as a Berry curvature sensitive experimental probe to manifest the generation of Berry curvature via the redistribution of Weyl nodes under magnetic fields. The results demonstrate a clean non-magnetic Weyl semimetal coupled with highly tunable ferroelectric order, providing an ideal platform for manipulating the Weyl fermions in nonmagnetic system.

cond-mat.mtrl-sci↗

arXiv2020

Current-induced orbital magnetization in systems without inversion symmetry

In systems with time-reversal symmetry, the orbital magnetization is zero in equilibrium. Recently, it has been proposed that the orbital magnetization can be induced by an electric current in a helical crystal structure in the same manner as that in a classical solenoid. In this paper, we extend this theory and study the current-induced orbital magnetization in a broader class of systems without inversion symmetry. First, we consider polar metals which have no inversion symmetry. We find that the current-induced orbital magnetization appears in a direction perpendicular to the electric current even without spin-orbit coupling. Using the perturbation method, we physically clarify how the current-induced orbital magnetization appears in polar metals. As an example, we calculate the current-induced orbital magnetization in SnP, and find that it might be sufficiently large for measurement. Next, we consider a two-dimensional system without inversion symmetry. We establish a method to calculate the current-induced orbital magnetization in the in-plane direction by using real-space coordinates in the thickness direction. By applying this theory to surfaces and interfaces of insulators, we find that an electric current along surfaces and interfaces induces an orbital magnetization perpendicular to the electric current.

cond-mat.mtrl-sci↗

arXiv2020

Interplay of spin-orbit coupling and Coulomb interaction in ZnO-based electron system

Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron interaction regimes, where the single electron picture holds. However, SOC can profoundly compete against Coulomb interaction, which could lead to the emergence of unconventional electronic phases. Since SOC depends on the electric field in the crystal including contributions of itinerant electrons, electron-electron interactions can modify this coupling. Here we demonstrate the emergence of SOC effect in a high-mobility two-dimensional electron system in a simple band structure MgZnO/ZnO semiconductor. This electron system features also strong electron-electron interaction effects. By changing the carrier density with Mg-content, we tune the SOC strength and achieve its interplay with electron-electron interaction. These systems pave a way to emergent spintronic phenomena in strong electron correlation regime and to the formation of novel quasiparticles with the electron spin strongly coupled to the density.

cond-mat.mes-hall↗