579 citations · 2.8k across the 58 of their papers we have counts for
22 papers · 1 filter
Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets
Angiolo Huaman, Luis Enrique Rosas-Hernandez, Salvador Barraza-Lopez
The second-order optical susceptibility of semiconductors finds application in metrology, spectroscopy, telecommunications, material characterization, and…
Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers
John M. Davis, Amador Garcia-Fuente, Jaime Ferrer +1
A reference lattice, away from which elastic distortions induced by the spin texturing of 2D magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions amo…
Insulating moiré homobilayers lack a threefold symmetric second harmonic generation
Luis Enrique Rosas-Hernandez, Jose Luis Cabellos, Angiolo Huamán +2
Atoms within moiré bilayers relax in-plane to minimize elastic energy [e.g., Cazeaux et al., J. Elast. 154, 443 (2023)]; such relaxation brings their space group symmetries down to…
Substrate interference and strain in the second harmonic generation from MoSe monolayers
S. Puri, S. Patel, J. L. Cabellos +4
Nonlinear optical materials of atomic thickness--such as non-centrosymmetric 2H transition metal dichalcogenide monolayers--have a second order nonlinear susceptibility ()…
Size-dependent ferroelectric-to-paraelectric sliding transformations and antipolar-to-ferroelectric topological phase transitions in binary homobilayers
Pacheco-Sanjuan Alejandro, Kumar Pradeep, Barraza-Lopez Salvador
The recent discovery of ferroelectric behavior in few-layer materials, accompanied by the observation of antipolar domains in hexagonal boron nitride and transition metal dichalcog…
Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals
Gustavo S. Orozco-Galvan, Amador Garcia-Fuente, Salvador Barraza-Lopez
We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a ne…
Thermally-driven phase transitions in freestanding low-buckled silicene, germanene, and stanene
John M. Davis, Gustavo S. Orozco-Galvan, Salvador Barraza-Lopez
Low-buckled silicene, germanene, and stanene are group graphene allotropes. They form a honeycomb lattice out of two interpenetrating ( and ) triangular sublattices that…
Slippery paraelectric transition metal dichalcogenide bilayers
Juan M. Marmolejo-Tejada, Joseph E. Roll, Shiva Prasad Poudel +2
Traditional ferroelectrics undergo thermally-induced phase transitions whereby their structural symmetry increases. The associated higher-symmetry structure is dubbed {\em paraelec…
Elasticity of 2D ferroelectrics across their paraelectric phase transformation
Joseph E. Roll, John M. Davis, John W. Villanova +1
The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature () elasticity of paradigmatic SnSe monolayers -- ferroel…
Magnetic Topological Semimetal Phase with Electronic Correlation Enhancement in SmSbTe
Krishna Pandey, Debashis Mondal, John William Villanova +14
The ZrSiS family of compounds hosts various exotic quantum phenomena due to the presence of both topological nonsymmorphic Dirac fermions and nodal-line fermions. In this material…
Metastable piezoelectric group IV monochalcogenide monolayers with a buckled honeycomb structure
Shiva P. Poudel, Salvador Barraza-Lopez
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--b…
Thermoelectricity of Tin Selenide Monolayers Across a Structural Phase Transition
John W. Villanova, Salvador Barraza-Lopez
SnSe monolayers experience a temperature induced two-dimensional Pnm2 P4/nmm structural transformation precipitated by the softening of vibrational modes. The standard theo…
Microscopic manipulation of ferroelectric domains in SnSe monolayers at room temperature
Kai Chang, Felix Küster, Brandon J. Miller +5
Two-dimensional (2D) van der Waals ferroelectrics provide an unprecedented architectural freedom for the creation of artificial multiferroics and non-volatile electronic devices ba…
Water splits to degrade two-dimensional group-IV monochalcogenides in nanoseconds
Salvador Barraza-Lopez, Thaneshwor P. Kaloni
The experimental exfoliation of layered group-IV monochalcogenides --semiconductors isostructural to black phosphorus-- using processes similar to those followed in the production…
Structural phase transition and material properties of few-layer monochalcogenides
Mehrshad Mehboudi, Benjamin M. Fregoso, Yurong Yang +6
GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature well bel…
Preserving the 7x7 surface reconstruction of clean Si(111) by graphene adsorption
Justin C. Koepke, Joshua D. Wood, Cedric M. Horvath +2
We employ room-temperature ultrahigh vacuum scanning tunneling microscopy (UHV STM) and {\em ab-initio} calculations to study graphene flakes that were adsorbed onto the Si(111)…
Intrinsic defects, fluctuations of the local shape, and the photo-oxidation of black phosphorus
Kainen L. Utt, Pablo Rivero, Mehrshad Mehboudi +4
Black phosphorus is a monoatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain lar…
Effects of metallic contacts on electron transport through graphene
Salvador Barraza-Lopez, Mihajlo Vanevic, Markus Kindermann +1
We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfe…
First-principles study of electron transport through the single-molecule magnet Mn12
Salvador Barraza-Lopez, Kyungwha Park, Victor Garcia-Suarez +1
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessibl…
Spin-filtering effect in the transport through a single-molecule magnet Mn bridged between metallic electrodes
Salvador Barraza-Lopez, Kyungwha Park, Víctor García-Suárez +1
Electronic transport through a single-molecule magnet Mn in a two-terminal set up is calculated using the non-equilibrium Green's function method in conjunction with density…
First-principles study of a single-molecule magnet Mn_{12} monolayer on the Au(111) surface
Salvador Barraza-Lopez, Michael C. Avery, Kyungwha Park
The electronic structure of a monolayer of single-molecule magnets Mn on a Au(111) surface is studied using spin-polarized density-functional theory. The Mn molecules…
Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties
Salvador Barraza-Lopez, Peter M. Albrecht, Nichols A. Romero +1
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-d…