Juana Moreno

Louisiana State University

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Mark Jarrell

Marshall University

167

Ka-Ming Tam

Louisiana State University

Shuxiang Yang

Louisiana State University

Hanna Terletska

Middle Tennessee State University

Chinedu Ekuma

Lehigh University

N. S. Vidhyadhiraja

Jawaharlal Nehru Centre for Advanced Scientific Research

R. S. Fishman

Oak Ridge National Laboratory

V. G. Rousseau

Louisiana State University Health Sciences Center New Orleans

Herbert Fotso

University at Buffalo, State University of New York

Karlis Mikelsons

NOAA Center for Satellite Applications and Research

Cooperative Institutions

Louisiana State University

Pathways Behavioral Services

Centre National de la Recherche Scientifique

Louisiana State University Agricultural Center

Oak Ridge National Laboratory

Universitat de Barcelona

Lawrence Livermore National Laboratory

Chinese Academy of Sciences

University of California, Davis

University of Cincinnati

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Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study

AIP Advances (2012)

Chinedu Ekuma Diola Bagayoko Mark Jarrell Juana Moreno

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations self-consistently within the linear combination of atomic orbitals (LCAO) formalism. It is shown that the band gap and low energy conduction bands, as well as elastic and structural properties, can be calculated with a reasonable accuracy when the LCAO formalism is used to obtain an optimal basis. Our calculated, indirect electronic band gap (E$^\mathrm{\Gamma-X}_g$) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the case of YN, we predict an indirect band gap (E$^\mathrm{\Gamma-X}_g$) of 1.09 (LDA) and 1.15 eV (GGA). We also calculated the equilibrium lattice constants, the bulk moduli (B$_{o}$), effective masses, and elastic constants for both systems. Our calculated values are in excellent agreement with experimental ones where the latter are available.

Formalism (music)

Lattice constant

10.1063/1.4751260

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Citations (7)

Localization of phonons in mass-disordered alloys: A typical medium dynamical cluster approach

Physical review. B./Physical review. B (2017)

Wasim Raja Mondal N. S. Vidhyadhiraja Tom Berlijn Juana Moreno Mark Jarrell

The effect of disorder on lattice vibrational modes has been a topic of interest for several decades. In this work, we employ a Green's function based approach, namely the dynamical cluster approximation (DCA), to investigate phonons in mass disordered systems. Detailed benchmarks with previous exact calculations are used to validate the method in a wide parameter space. An extension of the method, namely the typical medium DCA (TMDCA), is used to study Anderson localization of phonons in three dimensions. We show that, for binary isotopic disorder, lighter impurities induce localized modes beyond the bandwidth of the host system, while heavier impurities lead to a partial localization of the low-frequency acoustic modes. For a uniform (box) distribution of masses, the physical spectrum is shown to develop long tails comprising mostly localized modes. The mobility edge separating extended and localized modes, obtained through the TMDCA, agrees well with results from the transfer matrix method. A re-entrance behavior of the mobility edge with increasing disorder is found that is similar to, but somewhat more pronounced than, the behavior in disordered electronic systems. Our work establishes a new computational approach, which recovers the thermodynamic limit, is versatile and computationally inexpensive, to investigate lattice vibrations in disordered lattice systems.

Lattice (music)

Transfer matrix

Anderson Localization

10.1103/physrevb.96.014203

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Quantum critical dynamics of a magnetic impurity in a semiconducting host

arXiv (Cornell University) (2015)

Nagamalleswararao Dasari Swagata Acharya A. Taraphder Juana Moreno Mark Jarrell

We have investigated the finite temperature dynamics of the singlet to doublet continuous quantum phase transition in the gapped Anderson impurity model using hybridization expansion continuous time quantum Monte-Carlo. Using the self-energy and the longitudinal static susceptibility, we obtain a phase diagram in the temperature-gap plane. The separatrix between the low temperature local moment phase and the high temperature generalized Fermi liquid phase of this phase diagram is shown to be the lower bound of the critical scaling region of the zero gap quantum critical point of interacting type. We have computed the nuclear magnetic spin-lattice relaxation rate, the Knight shift and the Korringa ratio, which show strong deviations for any non-zero gap from the corresponding quantities in the gapless Kondo screened impurity case.

Anderson impurity model

Critical point (mathematics)

Magnetic impurity

10.48550/arxiv.1509.09163

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Local theory for Mott-Anderson localization

Physical review. B./Physical review. B (2016)

Sudeshna Sen Hanna Terletska Juana Moreno N. S. Vidhyadhiraja Mark Jarrell

The paramagnetic metallic phase of the Anderson-Hubbard model (AHM) is investigated using a non-perturbative local moment approach within the framework of dynamical mean field theory with a typical medium. Our focus is on the breakdown of the metallic phase near the metal-insulators transition as seen in the single-particle spectra, scattering rates and the associated distribution of Kondo scales. We demonstrate the emergence of a universal, underlying low energy scale, $T_K^{peak}$. This lies close to the peak of the distribution of Kondo scales obtained within the metallic phase of the paramagnetic AHM. Spectral dynamics for energies, $\omega\lesssim T_K^{peak}$ display Fermi liquid universality crossing over to an incoherent universal dynamics for $\omega\gg T_K^{peak}$ in the scaling regime. Such universal dynamics indicate that within a local theory the low to moderately low energy physics is governed by an effective, {\it disorder renormalised} Kondo screening.

Anderson impurity model

Kondo insulator

10.1103/physrevb.94.235104

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Citations (12)

Electrical transport in single-crystallineLi0.9Mo6O17: A two-band Luttinger liquid exhibiting Bose metal behavior

Physical Review B (2008)

C. A. M. dos Santos M. S. da Luz Yi‐Kuo Yu J. J. Neumeier Juana Moreno

Temperature-dependent electrical resistance in quasi-one-dimensional ${\text{Li}}_{0.9}{\text{Mo}}_{6}{\text{O}}_{17}$ is described by two Luttinger liquid anomalous exponents $\ensuremath{\alpha}$, each associated with a distinct one dimensional band. The band with $\ensuremath{\alpha}<1$ is argued to crossover to a higher dimension below the temperature ${T}_{{M}^{\ensuremath{'}}}$, leading to superconductivity. Disorder and magnetic fields are shown to induce the Bose metal behavior in this bulk compound.

10.1103/physrevb.77.193106

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Citations (21)

The Role of the Van Hove Singularity in the Quantum Criticality of the Hubbard Model

APS (2011)

Sandeep Pathak K. S. Chen Shuxiang Yang Mark Jarrell Juana Moreno

Van Hove singularity

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Quantum critical dynamics of a magnetic impurity in a semiconducting host

Bulletin of the American Physical Society (2016)

Nagamalleswararao Dasari Swagata Acharya A. Taraphder Juana Moreno Mark Jarrell

Anderson impurity model

Critical point (mathematics)

Magnetic impurity

Source

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First-principles Wannier function analysis of the electronic structure of PdTe: weaker magnetism and superconductivity

Journal of Physics Condensed Matter (2013)

Chinedu Ekuma Chia‐Hui Lin Juana Moreno Wei Ku Mark Jarrell

We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher filling of the Pd $d$-shell, its stronger covalency resulting from the closer energy of the Pd-$d$ and Te-$p$ shells, and the larger crystal field effects of the Pd ion due to its near octahedral coordination all serve to weaken significantly electronic correlations in the particle-hole (spin, charge, and orbital) channel. In comparison to the Fe Chalcogenide e.g., FeSe, we highlight the essential features (quasi-two-dimensionality, proximity to half-filling, weaker covalency, and higher orbital degeneracy) of Fe-based high-temperature superconductors.

Wannier function

Magnetism

Degeneracy (biology)

10.1088/0953-8984/25/40/405601

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Citations (13)

Cooling Atomic Gases With Disorder

Physical Review Letters (2015)

Thereza Paiva Ehsan Khatami Shuxiang Yang V. G. Rousseau Mark Jarrell

Cold atomic gases have proven capable of emulating a number of fundamental condensed matter phenomena including Bose-Einstein condensation, the Mott transition, Fulde-Ferrell-Larkin-Ovchinnikov pairing, and the quantum Hall effect. Cooling to a low enough temperature to explore magnetism and exotic superconductivity in lattices of fermionic atoms remains a challenge. We propose a method to produce a low temperature gas by preparing it in a disordered potential and following a constant entropy trajectory to deliver the gas into a nondisordered state which exhibits these incompletely understood phases. We show, using quantum Monte Carlo simulations, that we can approach the Néel temperature of the three-dimensional Hubbard model for experimentally achievable parameters. Recent experimental estimates suggest the randomness required lies in a regime where atom transport and equilibration are still robust.

Ultracold atom

Magnetism

10.1103/physrevlett.115.240402

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Citations (21)

New additional conditions for the numerical uniqueness of the Boussinesq and Timpe solutions of elasticity problems

International Journal of Computer Mathematics (2012)

José Luis Morales Juana Moreno F. Alhama

New additional simple conditions of Dirichlet type are proposed for the numerical uniqueness of the solution of elastostatic axisymmetric problems formulated in terms of Boussinesq and Timpe potential functions, as particular cases of the Papkovich–Neuber representation. Applications to hollow cylinder, subjected to general axisymmetric load and displacement boundary conditions, are shown and numerically solved by the network method.

Elasticity

10.1080/00207160.2012.667088

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Citations (16)