Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MINORITY”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

A FUNDAMENTAL LINE FOR ELLIPTICAL GALAXIES

Recent studies have shown that massive galaxies in the distant universe are surprisingly compact, with typical sizes about a factor of three smaller than equally massive galaxies in the nearby universe. It has been suggested that these massive galaxies grow into systems resembling nearby galaxies through a series of minor mergers. In this model the size growth of galaxies is an inherently stochastic process, and the resulting size-luminosity relationship is expected to have considerable environmentally dependent scatter. To test whether minor mergers can explain the size growth in massive galaxies, we have closely examined the scatter in the size-luminosity relation of nearby elliptical galaxies using a large new database of accurate visual galaxy classifications. We demonstrate that this scatter is much smaller than has been previously assumed, and may even be so small as to challenge the plausibility of the merger-driven hierarchical models for the formation of massive ellipticals.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE LESSER ROLE OF STARBURSTS IN STAR FORMATION AT z = 2

Two main modes of star formation are know to control the growth of galaxies: a relatively steady one in disk-like galaxies, defining a tight star formation rate (SFR)-stellar mass sequence, and a starburst mode in outliers to such a sequence which is generally interpreted as driven by merging. Such starburst galaxies are rare but have much higher SFRs, and it is of interest to establish the relative importance of these two modes. PACS/Herschel observations over the whole COSMOS and GOODS-South fields, in conjunction with previous optical/near-IR data, have allowed us to accurately quantify for the first time the relative contribution of the two modes to the global SFR density in the redshift interval 1.5 < z < 2.5, i.e., at the cosmic peak of the star formation activity. The logarithmic distributions of galaxy SFRs at fixed stellar mass are well described by Gaussians, with starburst galaxies representing only a relatively minor deviation that becomes apparent for SFRs more than four times higher than on the main sequence. Such starburst galaxies represent only 2% of mass-selected star-forming galaxies and account for only 10% of the cosmic SFR density at z {approx} 2. Only when limited to SFR > 1000 M{sub sun} yr{sup -1}, off-sequence sources significantly contribute to the SFR density (46% {+-} 20%). We conclude that merger-driven starbursts play a relatively minor role in the formation of stars in galaxies, whereas they may represent a critical phase toward the quenching of star formation and morphological transformation in galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SATELLITES AROUND MASSIVE GALAXIES SINCE z {approx} 2: CONFRONTING THE MILLENNIUM SIMULATION WITH OBSERVATIONS

Minor merging has been postulated as the most likely evolutionary path to produce the increase in size and mass observed in the massive galaxies since z {approx} 2. In this Letter, we directly test this hypothesis, comparing the population of satellites around massive galaxies in cosmological simulations versus the observations. We use state-of-the-art, publically available, Millennium I and II simulations, and the associated semi-analytical galaxy catalogs to explore the time evolution of the fraction of massive galaxies that have satellites, the number of satellites per galaxy, the projected distance at which the satellites locate from the host galaxy, and the mass ratio between the host galaxies and their satellites. The three virtual galaxy catalogs considered here overproduce the fraction of galaxies with satellites by a factor ranging between 1.5 and 6 depending on the epoch, whereas the mean projected distance and ratio of the satellite mass over host mass are in closer agreement with data. The larger pull of satellites in the semi-analytical samples could suggest that the size evolution found in previous hydrodynamical simulations is an artifact due to the larger number of infalling satellites compared to the real universe. These results advise us to revise the physical ingredients implemented in the semi-analytical models in order to reconcile the observed and computed fraction of galaxies with satellites, and eventually, it would leave some room for other mechanisms explaining the galaxy size growth not related to the minor merging.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE FORNAX DWARF GALAXY AS A REMNANT OF RECENT DWARF-DWARF MERGING IN THE LOCAL GROUP

We present results from the first numerical analysis to support the hypothesis, first proposed in Coleman et al., that the Fornax dwarf galaxy was formed from the minor merging of two dwarfs about 2 Gyr ago. Using orbits for the Fornax dwarf that are consistent with the latest proper motion measurements, our dynamical evolution models show that the observed asymmetric shell-like substructures can be formed from the remnant of a smaller dwarf during minor merging. These models also predict the formation of diffuse stellar streams. We discuss how these stellar substructures depend on model parameters of dwarf-dwarf merging, and how the intermediate-age subpopulations found in the vicinity of these substructures may be formed from gas accretion in past merger events. We also suggest that one of Fornax's globular clusters originates from a merged dwarf companion, and demonstrate where as yet undetected tidal streams or H I gas formed from the dwarf merging may be found in the outer halo of the Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

THE DEARTH OF NEUTRAL HYDROGEN IN GALACTIC DWARF SPHEROIDAL GALAXIES

We present new upper limits on the neutral hydrogen (H I) content within the stellar half-light ellipses of 15 Galactic dwarf spheroidal galaxies (dSphs), derived from pointed observations with the Green Bank Telescope (GBT) as well as Arecibo L-band Fast ALFA survey and Galactic All-Sky Survey data. All of the limits M{sub H} {sub I}{sup lim} are more stringent than previously reported values, and those from the GBT improve upon constraints in the literature by a median factor of 23. Normalizing by V-band luminosity L{sub V} and dynamical mass M {sub dyn}, we find M{sub H} {sub I}{sup lim}/L{sub V}∼10{sup −3} M{sub ⊙}/L{sub ⊙} and M{sub H} {sub I}{sup lim}/M{sub dyn}∼5×10{sup −5}, irrespective of location in the Galactic halo. Comparing these relative H I contents to those of the Local Group and nearby neighbor dwarfs compiled by McConnachie, we find that the Galactic dSphs are extremely gas-poor. Our H I upper limits therefore provide the clearest picture yet of the environmental dependence of the H I content in Local Volume dwarfs. If ram pressure stripping explains the dearth of H I in these systems, then orbits in a relatively massive Milky Way are favored for the outer halo dSph Leo I, while Leo II and Canes Venatici I have had a pericentric passage in the past. For Draco and Ursa Minor, the interstellar medium mass that should accumulate through stellar mass loss in between pericentric passages exceeds M{sub H} {sub I}{sup lim} by a factor of ∼30. In Ursa Minor, this implies that either this material is not in the atomic phase, or that another mechanism clears the recycled gas on shorter timescales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Noise dynamics of quantum annealers: estimating the effective noise using idle qubits

Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems can in general be mapped to Ising and QUBO formulations, the quantum annealing paradigm has the potential to help solve various NP-hard problems. Current quantum annealers, such as those manufactured by D-Wave Systems, Inc. have various practical limitations including the size (number of qubits) of the problem that can be solved, the qubit connectivity, and error due to the environment or system calibration, which can reduce the quality of the solutions. Typically, for an arbitrary problem instance, the corresponding QUBO (or Ising) structure will not natively embed onto the available qubit architecture on the quantum chip. Thus, in these cases, a minor embedding of the problem structure onto the device is necessary. However, minor embeddings on these devices do not always make use of the full sparse chip hardware graph, and a large portion of the available qubits stay unused during quantum annealing. In this work, we embed a disjoint random QUBO on the unused parts of the chip alongside the QUBO to be solved, which acts as an indicator of the solution quality of the device over time. Using experiments on three different D-Wave quantum annealers, we demonstrate that (i) long term trends in solution quality exist on the D-Wave device, and (ii) the unused qubits can be used to measure the current level of noise of the quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Concentrations of dark haloes emerge from their merger histories

ABSTRACT The concentration parameter is a key characteristic of a dark matter halo that conveniently connects the halo’s present-day structure with its assembly history. Using ‘Dark Sky’, a suite of cosmological N-body simulations, we investigate how halo concentration evolves with time and emerges from the mass assembly history. We also explore the origin of the scatter in the relation between concentration and assembly history. We show that the evolution of halo concentration has two primary modes: (1) smooth increase due to pseudo-evolution; and (2) intense responses to physical merger events. Merger events induce lasting and substantial changes in halo structures, and we observe a universal response in the concentration parameter. We argue that merger events are a major contributor to the uncertainty in halo concentration at fixed halo mass and formation time. In fact, even haloes that are typically classified as having quiescent formation histories experience multiple minor mergers. These minor mergers drive small deviations from pseudo-evolution, which cause fluctuations in the concentration parameters and result in effectively irreducible scatter in the relation between concentration and assembly history. Hence, caution should be taken when using present-day halo concentration parameter as a proxy for the halo assembly history, especially if the recent merger history is unknown.

Wang, Kuan↗
DOE OSTI2019

Clocking the formation of today’s largest galaxies: wide field integral spectroscopy of brightest cluster galaxies and their surroundings

ABSTRACT The formation and evolution of local brightest cluster galaxies (BCGs) is investigated by determining the stellar populations and dynamics from the galaxy core, through the outskirts and into the intracluster light (ICL). Integral spectroscopy of 23 BCGs observed out to $4\, r_{e}$ is collected and high signal-to-noise regions are identified. Stellar population synthesis codes are used to determine the age, metallicity, velocity, and velocity dispersion of stars within each region. The ICL spectra are best modelled with populations that are younger and less metal-rich than those of the BCG cores. The average BCG core age of the sample is $\rm 13.3\pm 2.8\, Gyr$ and the average metallicity is $\rm [Fe/H] = 0.30\pm 0.09$, whereas for the ICL the average age is $\rm 9.2\pm 3.5\, Gyr$ and the average metallicity is $\rm [Fe/H] = 0.18\pm 0.16$. The velocity dispersion profile is seen to be rising or flat in most of the sample (17/23), and those with rising values reach the value of the host cluster’s velocity dispersion in several cases. The most extended BCGs are closest to the peak of the cluster’s X-ray luminosity. The results are consistent with the idea that the BCG cores and inner regions formed quickly and long ago, with the outer regions and ICL forming more recently, and continuing to assemble through minor merging. Any recent star formation in the BCGs is a minor component, and is associated with the cluster cool core status.

Edwards, Louise O. V.↗
DOE OSTI2023

Structures of CTCF–DNA complexes including all 11 zinc fingers

The CCCTC-binding factor (CTCF) binds tens of thousands of enhancers and promoters on mammalian chromosomes by means of its 11 tandem zinc finger (ZF) DNA-binding domain. In addition to the 12–15-bp CORE sequence, some of the CTCF binding sites contain 5' upstream and/or 3' downstream motifs. Here, we describe two structures for overlapping portions of human CTCF, respectively, including ZF1–ZF7 and ZF3–ZF11 in complex with DNA that incorporates the CORE sequence together with either 3' downstream or 5' upstream motifs. Like conventional tandem ZF array proteins, ZF1–ZF7 follow the right-handed twist of the DNA, with each finger occupying and recognizing one triplet of three base pairs in the DNA major groove. ZF8 plays a unique role, acting as a spacer across the DNA minor groove and positioning ZF9–ZF11 to make cross-strand contacts with DNA. We ascribe the difference between the two subgroups of ZF1–ZF7 and ZF8–ZF11 to residues at the two positions -6 and -5 within each finger, with small residues for ZF1–ZF7 and bulkier and polar/charged residues for ZF8–ZF11. ZF8 is also uniquely rich in basic amino acids, which allows salt bridges to DNA phosphates in the minor groove. Highly specific arginine–guanine and glutamine–adenine interactions, used to recognize G:C or A:T base pairs at conventional base-interacting positions of ZFs, also apply to the cross-strand interactions adopted by ZF9–ZF11. The differences between ZF1–ZF7 and ZF8–ZF11 can be rationalized structurally and may contribute to recognition of high-affinity CTCF binding sites.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Structural mechanism of transcription regulation of the Staphylococcus aureus multidrug efflux operon mepRA by the MarR family repressor MepR

The multidrug efflux pump MepA is a major contributor to multidrug resistance in Staphylococcus aureus. MepR, a member of the multiple antibiotic resistance regulator (MarR) family, represses mepA and its own gene. Here, we report the structure of a MepR–mepR operator complex. Structural comparison of DNA-bound MepR with ‘induced’ apoMepR reveals the large conformational changes needed to allow the DNA-binding winged helix-turn-helix motifs to interact with the consecutive major and minor grooves of the GTTAG signature sequence. Intriguingly, MepR makes no hydrogen bonds to major groove nucleobases. Rather, recognition-helix residues Thr60, Gly61, Pro62 and Thr63 make sequence-specifying van der Waals contacts with the TTAG bases. Removing these contacts dramatically affects MepR–DNA binding activity. The wings insert into the flanking minor grooves, whereby residue Arg87, buttressed by Asp85, interacts with the O2 of T 4 and O4' ribosyl oxygens of A 23 and T 4 . Mutating Asp85 and Arg87, both conserved throughout the MarR family, markedly affects MepR repressor activity. The His14':Arg59 and Arg10':His35:Phe108 interaction networks stabilize the DNA-binding conformation of MepR thereby contributing significantly to its high affinity binding. A structure-guided model of the MepR–mepA operator complex suggests that MepR dimers do not interact directly and cooperative binding is likely achieved by DNA-mediated allosteric effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Structure of 5-hydroxymethylcytosine-specific restriction enzyme, AbaSI, in complex with DNA

AbaSI, a member of the PvuRts1I-family of modification-dependent restriction endonucleases, cleaves DNA containing 5-hydroxymethylctosine (5hmC) and glucosylated 5hmC (g5hmC), but not DNA containing unmodified cytosine. AbaSI has been used as a tool for mapping the genomic locations of 5hmC, an important epigenetic modification in the DNA of higher organisms. Here we report the crystal structures of AbaSI in the presence and absence of DNA. These structures provide considerable, although incomplete, insight into how this enzyme acts. AbaSI appears to be mainly a homodimer in solution, but interacts with DNA in our structures as a homotetramer. Each AbaSI subunit comprises an N-terminal, Vsr-like, cleavage domain containing a single catalytic site, and a C-terminal, SRA-like, 5hmC-binding domain. Two N-terminal helices mediate most of the homodimer interface. Dimerization brings together the two catalytic sites required for double-strand cleavage, and separates the 5hmC binding-domains by ~ 70 Å, consistent with the known activity of AbaSI which cleaves DNA optimally between symmetrically modified cytosines ~ 22 bp apart. The eukaryotic SET and RING-associated (SRA) domains bind to DNA containing 5-methylcytosine (5mC) in the hemi-methylated CpG sequence. They make contacts in both the major and minor DNA grooves, and flip the modified cytosine out of the helix into a conserved binding pocket. In contrast, the SRA-like domain of AbaSI, which has no sequence specificity, contacts only the minor DNA groove, and in our current structures the 5hmC remains intra-helical. A conserved, binding pocket is nevertheless present in this domain, suitable for accommodating 5hmC and g5hmC. We consider it likely, therefore, that base-flipping is part of the recognition and cleavage mechanism of AbaSI, but that our structures represent an earlier, pre-flipped stage, prior to actual recognition.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2016

DNA microstructure influences selective binding of small molecules designed to target mixed-site DNA sequences

Specific targeting of protein–nucleic acid interactions is an area of current interest, for example, in the regulation of gene-expression. Most transcription factor proteins bind in the DNA major groove; however, we are interested in an approach using small molecules to target the minor groove to control expression by an allosteric mechanism. In an effort to broaden sequence recognition of DNA-targeted-small-molecules to include both A·T and G·C base pairs, we recently discovered that the heterocyclic diamidine, DB2277, forms a strong monomer complex with a DNA sequence containing 5'-AAAGTTT-3'. Competition mass spectrometry and surface plasmon resonance identified new monomer complexes, as well as unexpected binding of two DB2277 with certain sequences. Inherent microstructural differences within the experimental DNAs were identified through computational analyses to understand the molecular basis for recognition. These findings emphasize the critical nature of the DNA minor groove microstructure for sequence-specific recognition and offer new avenues to design synthetic small molecules for effective regulation of gene-expression.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Structural basis for preferential binding of human TCF4 to DNA containing 5-carboxylcytosine

The psychiatric risk-associated transcription factor 4 (TCF4) is linked to schizophrenia. Rare TCF4 coding variants are found in individuals with Pitt-Hopkins syndrome—an intellectual disability and autism spectrum disorder. TCF4 contains a C-terminal basic-helix-loop-helix (bHLH) DNA binding domain which recognizes the enhancer-box (E-box) element 5'-CANNTG-3' (where N = any nucleotide). A subset of the TCF4-occupancy sites have the expanded consensus binding specificity 5'-C(A/G)-CANNTG-3', with an added outer Cp(A/G) dinucleotide; for example in the promoter for CNIH3, a gene involved in opioid dependence. In mammalian genomes, particularly brain, the CpG and CpA dinucleotides can be methylated at the 5-position of cytosine (5mC), and then may undergo successive oxidations to the 5-hydroxymethyl (5hmC), 5-formyl (5fC), and 5-carboxyl (5caC) forms. We find that, in the context of 5'- 0 CG- 1 CA- 2 CG- 3 TG-3'(where the numbers indicate successive dinucleotides), modification of the central E-box 2 CG has very little effect on TCF4 binding, E-box 1 CA modification has a negative influence on binding, while modification of the flanking 0 CG, particularly carboxylation, has a strong positive impact on TCF4 binding to DNA. Crystallization of TCF4 in complex with unmodified or 5caC-modified oligonucleotides revealed that the basic region of bHLH domain adopts multiple conformations, including an extended loop going through the DNA minor groove, or the N-terminal portion of a long helix binding in the DNA major groove. The different protein conformations enable arginine 576 (R576) to interact, respectively, with a thymine in the minor groove, a phosphate group of DNA backbone, or 5caC in the major groove. The Pitt-Hopkins syndrome mutations affect five arginine residues in the basic region, two of them (R569 and R576) involved in 5caC recognition. Our analyses indicate, and suggest a structural basis for, the preferential recognition of 5caC by a transcription factor centrally important in brain development.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Anomalous dimers in quantum mixtures near broad resonances: Pauli blocking, Fermi surface dynamics, and implications

We study the energetics and dispersion of anomalous dimers that are induced by the Pauli blocking effect in a quantum Fermi gas of majority atoms near interspecies resonances. Unlike in vacuum, we find that both the sign and magnitude of the dimer masses are tunable via Feshbach resonances. We also investigate the effects of particle-hole fluctuations on the dispersion of dimers and demonstrate that the particle-hole fluctuations near a Fermi surface (with Fermi momentum ({Dirac_h}/2{pi})k{sub F}) generally reduce the effective two-body interactions and the binding energy of dimers. Furthermore, in the limit of light minority atoms the particle-hole fluctuations disfavor the formation of dimers with a total momentum ({Dirac_h}/2{pi})k{sub F}, because near ({Dirac_h}/2{pi})k{sub F} the modes where the dominating particle-hole fluctuations appear are the softest. Our calculation suggests that near broad interspecies resonances when the minority-majority mass ratio m{sub B}/m{sub F} is smaller than a critical value (estimated to be 0.136), dimers in a finite-momentum channel are energetically favored over dimers in the zero-momentum channel. We apply our theory to quantum gases of {sup 6}Li{sup 40}K, {sup 6}Li{sup 87}Rb, {sup 40}K{sup 87}Rb, and {sup 6}Li{sup 23}Na near broad interspecies resonances, and discuss the limitations of our calculations and implications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Evidence of a Shockley-Read-Hall Defect State Independent of Band-Edge Energy in InAs / In ( As , Sb ) Type-II Superlattices

A set of seven InAs/InAsSb type-II superlattices (T2SLs) were designed to have speci c bandgap energies between 290 meV (4.3 m) and 135 meV (9.2 m) in order to study the e ects of the T2SL bandgap energy on the minority carrier lifetime. A temperature dependent optical pump-probe technique is used to measure the carrier lifetimes, and the e ect of a mid-gap defect level on the carrier recombination dynamics is reported. The Shockley-Read-Hall (SRH) defect state is found to be at energy of approximately -250 12 meV relative to the valence band edge of bulk GaSb for the entire set of T2SL structures, even though the T2SL valence band edge shifts by 155 meV on the same scale. These results indicate that the SRH defect state in InAs/InAsSb T2SLs is singular and is nearly independent of the exact position of the T2SL bandgap or band edge energies. They also suggest the possibility of engineering the T2SL structure such that the SRH state is removed completely from the bandgap, a result that should signi cantly increase the minority carrier lifetime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Disentangling electronic, lattice, and spin dynamics in the chiral helimagnet Cr 1/3 NbS 2

We investigate the static and ultrafast magneto-optical response of the hexagonal chiral helimagnet Cr 1/3 NbS 2 above and below the helimagnetic ordering temperature. The presence of a magnetic easy plane contained within the crystallographic $ab$-plane is confirmed, while degenerate optical pump-probe experiments reveal significant differences in the dynamic between the parent, NbS 2 , and Cr-intercalated compounds. Time-resolved magneto-optical Kerr effect measurements show a two-step demagnetization process, where an initial, subpicosecond relaxation and subsequent buildup (τ > 50ps) in the demagnetization dynamic scale similarly with increasing pump fluence. Despite theoretical evidence for partial gapping of the minority spin channel, suggestive of possible half-metallicity in Cr 1/3 NbS 2 , such a long demagnetization dynamic likely results from spin-lattice relaxation as opposed to minority state blocking. However, comparison of the two-step demagnetization process in Cr 1/3 NbS 2 with other 3d intercalated transition metal dichalcogenides reveals a behavior that is unexpected from conventional spin-lattice relaxation, and may be attributed to the complicated interaction of local moments with itinerant electrons in this material system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-orbit coupling induced demagnetization in Ni: Ab initio nonadiabatic molecular dynamics perspective

Spin-orbit coupling (SOC), which can induce spin flip during the relaxation of photoexcited charge carrier, plays a crucial role in spin dynamics. Here in this work, we have used time-domain ab initio nonadiabatic molecular dynamics (NAMD) method to study the SOC induced ultrafast demagnetization in Ni at 300K. The spin-diabatic representation using spin-polarized Kohn-Sham (KS) basis sets and spin-adiabatic representation using spinor basis sets have been applied, and both of them achieve demagnetization in Ni with a timescale around 100fs. The spin-diabatic representation suggests a picture that the electron-phonon coupling (EPC) provides direct energy relaxation channel among the same-spin states, while the SOC can induce spin flip. After photoexcitation, it is found the spin-minority electrons relax to the same-spin states rather than the opposite-spin states, since EPC is larger than SOC by one order of magnitude. By contrast, for the spin-majority electrons, spin flip occurs since there are no empty same-spin states as electron acceptor above the Fermi level. The different relaxation pathways for spin-majority and spin-minority electrons induce the demagnetization. The spin-adiabatic representation provides an Elliott-Yafet spin-phonon scattering picture. The SOC induced reduction of magnetic moment in Ni may induce magnon to drive further demagnetization. The ab initio NAMD simulation provides a critical angle to understand how the SOC and EPC affect demagnetization process in Ni.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Violation of the rule of parsimony: Mixed local moment and itinerant Fe magnetism in Fe 3 GeN

Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in Fe$_3$GeN, consisting of octahedral rotations, leads to unusual magnetic behavior. In particular, there is a separation into Fe sites with very different magnetic behaviors, specifically a site with Fe atoms having a stable local moment and a site where the Fe shows characteristics of much more itinerant behavior. This shows a remarkable flexibility of the Fe magnetic behavior in these nitrides and points towards the possibility of systems where minor structural and chemical changes can lead to dramatic changes in magnetic properties. The results suggest that, analogously to oxide perovskite materials, modulation of magnetic properties via chemical or strain control of octahedral rotation may be feasible. Furthermore, this may then lead to approaches for tuning magnetism to realize properties of interest, for example tuning magnetic transitions to quantum critical regimes or to proximity to metamagnetic transitions of interest for devices.

36 MATERIALS SCIENCE↗