References of "Physical Review Materials"      in Complete repository Arts & humanities   Archaeology   Art & art history   Classical & oriental studies   History   Languages & linguistics   Literature   Performing arts   Philosophy & ethics   Religion & theology   Multidisciplinary, general & others Business & economic sciences   Accounting & auditing   Production, distribution & supply chain management   Finance   General management & organizational theory   Human resources management   Management information systems   Marketing   Strategy & innovation   Quantitative methods in economics & management   General economics & history of economic thought   International economics   Macroeconomics & monetary economics   Microeconomics   Economic systems & public economics   Social economics   Special economic topics (health, labor, transportation…)   Multidisciplinary, general & others Engineering, computing & technology   Aerospace & aeronautics engineering   Architecture   Chemical engineering   Civil engineering   Computer science   Electrical & electronics engineering   Energy   Geological, petroleum & mining engineering   Materials science & engineering   Mechanical engineering   Multidisciplinary, general & others Human health sciences   Alternative medicine   Anesthesia & intensive care   Cardiovascular & respiratory systems   Dentistry & oral medicine   Dermatology   Endocrinology, metabolism & nutrition   Forensic medicine   Gastroenterology & hepatology   General & internal medicine   Geriatrics   Hematology   Immunology & infectious disease   Laboratory medicine & medical technology   Neurology   Oncology   Ophthalmology   Orthopedics, rehabilitation & sports medicine   Otolaryngology   Pediatrics   Pharmacy, pharmacology & toxicology   Psychiatry   Public health, health care sciences & services   Radiology, nuclear medicine & imaging   Reproductive medicine (gynecology, andrology, obstetrics)   Rheumatology   Surgery   Urology & nephrology   Multidisciplinary, general & others Law, criminology & political science   Civil law   Criminal law & procedure   Criminology   Economic & commercial law   European & international law   Judicial law   Metalaw, Roman law, history of law & comparative law   Political science, public administration & international relations   Public law   Social law   Tax law   Multidisciplinary, general & others Life sciences   Agriculture & agronomy   Anatomy (cytology, histology, embryology...) & physiology   Animal production & animal husbandry   Aquatic sciences & oceanology   Biochemistry, biophysics & molecular biology   Biotechnology   Entomology & pest control   Environmental sciences & ecology   Food science   Genetics & genetic processes   Microbiology   Phytobiology (plant sciences, forestry, mycology...)   Veterinary medicine & animal health   Zoology   Multidisciplinary, general & others Physical, chemical, mathematical & earth Sciences   Chemistry   Earth sciences & physical geography   Mathematics   Physics   Space science, astronomy & astrophysics   Multidisciplinary, general & others Social & behavioral sciences, psychology   Animal psychology, ethology & psychobiology   Anthropology   Communication & mass media   Education & instruction   Human geography & demography   Library & information sciences   Neurosciences & behavior   Regional & inter-regional studies   Social work & social policy   Sociology & social sciences   Social, industrial & organizational psychology   Theoretical & cognitive psychology   Treatment & clinical psychology   Multidisciplinary, general & others     Showing results 1 to 20 of 25 1 2     Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strainRodríguez Méndez, Alvaro; Medrano Sandonas, Leonardo ; Dianat, Arezoo et alin Physical Review Materials (2022), 6(114003), Two-dimensional materials have great potential for applications as high-performance electronic devices and efficient thermal rectificators. Among them, pristine phosphorene, a single layer of black ... [more ▼]Two-dimensional materials have great potential for applications as high-performance electronic devices and efficient thermal rectificators. Among them, pristine phosphorene, a single layer of black phosphorus, has shown promising properties such as ultrahigh charge mobility, a tunable band gap, and mechanical flexibility. However, the introduction of extended structural defects such as grain boundaries (GBs) has, in general, a detrimental influence on the electronic and thermal transport properties by causing additional scattering events. In this computational study, based on a combination of a density-functional parametrized tight-binding approach with the Landauer theory of quantum transport, we show that applying a strain can help to partially counteract this effect. We exemplify this by addressing the electronic and phononic transmission of two specific grain boundaries containing 5|7 (GB1) and 4|8 (GB2) defects, respectively. Under uniaxial strain, the electronic band gaps can be reduced for both types of GB, while the respective thermal conductance is only weakly affected despite rather strong changes in the frequency-resolved phonon transmission. The combination of both effects mainly produces an increase of about a factor of 2 in the thermoelectric figure of merit ZT for a GB2 system. Hence, our results provide insights into the manipulation of transport properties as well as the generation of potential thermoelectric materials based on phosphorene. [less ▲]Detailed reference viewed: 29 (0 UL) Birefringence induced by antiferroelectric switching in transparent polycrystalline PbZr0.95Ti0.05O3 filmBiswas, Pranab ; Milesi-Brault, Cosme; Martínez, Alfredo Blázquez et alin Physical Review Materials (2022), 6(9), 091403The most characteristic functional property of antiferroelectric materials is the possibility to induce a phase transition from a nonpolar to a polar phase by an electric field. Here, we investigate the ... [more ▼]The most characteristic functional property of antiferroelectric materials is the possibility to induce a phase transition from a nonpolar to a polar phase by an electric field. Here, we investigate the effect of this field-induced phase transition on the birefringence change of PbZr0.95Ti0.05O3. We use a transparent polycrystalline PbZr0.95Ti0.05O3 film grown on PbTiO3/HfO2/SiO2 with interdigitated electrodes to directly investigate changes in birefringence in a simple transmission geometry. In spite of the polycrystalline nature of the film and its moderate thickness, the field-induced transition produces a sizable effect observable under a polarized microscope. The film in its polar phase is found to behave like a homogeneous birefringent medium. The time evolution of this field-induced birefringence provides information about irreversibilities in the antiferroelectric switching process and its slow dynamics. The change in birefringence has two main contributions: One that responds briskly and a slower one that rises and saturates over a period of as long as 30 min. Possible origins for this long saturation and relaxation times are discussed. [less ▲]Detailed reference viewed: 36 (1 UL) Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stabilityBarragan-Yani, Daniel; Polfus, Jonathan M.; Wirtz, Ludger in Physical Review Materials (2022), 6(11), 114002Structural, electronic, and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab initio calculations. Based on their charge transition levels we ... [more ▼]Structural, electronic, and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab initio calculations. Based on their charge transition levels we assess the influence of the studied defects on the electrical properties of the monolayers. Specifically, we show that native defects do not behave as shallow dopants and their presence cannot account for the experimentally observed intrinsic doping. In addition, we predict that native defects are efficient compensation and recombination centers. Besides pointing out their detrimental nature, we also calculate the corresponding finite-temperature formation energies and provide a window of growth conditions able to reduce the concentration of all relevant native defects. [less ▲]Detailed reference viewed: 28 (1 UL) Spin-tunable thermoelectric performance in monolayer chromium pnictidesMuntini, Melania S.; Suprayoga, Edi; Wella, Sasfan A. et alin Physical Review Materials (2022), 6Detailed reference viewed: 18 (1 UL) Role of higher-order effects in spin-misalignment small-angle neutron scattering of high-pressure torsion nickelOba, Yojiro; Bersweiler, Mathias ; Titov, Ivan et alin Physical Review Materials (2021), 5Detailed reference viewed: 29 (0 UL) Carrier recombination mechanism and photovoltage deficit in 1.7-eV band gap near-stoichiometric Cu(In,Ga)S2Shukla, Sudhanshu ; Adeleye, Damilola ; Sood, Mohit et alin Physical Review Materials (2021), 5Detailed reference viewed: 132 (7 UL) Revealing defect-induced spin disorder in nanocrystalline NiBersweiler, Mathias ; Sinaga, Evelyn Pratami ; Peral Alonso, Inmaculada et alin Physical Review Materials (2021), 5(4), 044409Detailed reference viewed: 107 (27 UL) Neutron study of magnetic correlations in rare-earth-free Mn-Bi magnetsMalyeyev, Artem ; Titov, Ivan; Bender, Philipp et alin Physical Review Materials (2021), 5We report the results of an unpolarized small-angle neutron scattering (SANS) study on Mn-Bi-based rare-earth-free permanent magnets. The magnetic SANS cross section is dominated by long-wavelength ... [more ▼]We report the results of an unpolarized small-angle neutron scattering (SANS) study on Mn-Bi-based rare-earth-free permanent magnets. The magnetic SANS cross section is dominated by long-wavelength transversal magnetization fluctuations and has been analyzed in terms of the Guinier-Porod model and the distance distribution function. This provides the radius of gyration which, in the remanent state, ranges between about $220-240 \, \mathrm{nm}$ for the three different alloy compositions investigated. Moreover, computation of the distance distribution function in conjunction with results for the so-called $s$-parameter obtained from the Guinier-Porod model indicate that the magnetic scattering of a Mn$_{45}$Bi$_{55}$ sample has its origin in slightly shape-anisotropic structures. [less ▲]Detailed reference viewed: 85 (17 UL) Patterning enhanced tetragonality in BiFeO3 thin films with effective negative pressure by helium implantationToulouse, Constance ; Fischer, Johanna; Farokhipoor, Saeedeh et alin Physical Review Materials (2021), 5(2), 024404Helium implantation in epitaxial thin films is a way to control the out-of-plane deformation independently from the in-plane strain controlled by epitaxy. In particular, implantation by means of a helium ... [more ▼]Helium implantation in epitaxial thin films is a way to control the out-of-plane deformation independently from the in-plane strain controlled by epitaxy. In particular, implantation by means of a helium microscope allows for local implantation and patterning down to the nanometer resolution, which is of interest for device applications. We present here a study of bismuth ferrite (BiFeO3) films where strain was patterned locally by helium implantation. Our combined Raman, x-ray diffraction, and transmission electron microscopy (TEM) study shows that the implantation causes an elongation of the BiFeO3 unit cell and ultimately a transition towards the so-called supertetragonal polymorph via states with mixed phases. In addition, TEM reveals the onset of amorphization at a threshold dose that does not seem to impede the overall increase in tetragonality. The phase transition from the R-like to T-like BiFeO3 appears as first-order in character, with regions of phase coexistence and abrupt changes in lattice parameters. [less ▲]Detailed reference viewed: 47 (5 UL) Passivation of the CuInSe2 surface via cadmium pre-electrolyte treatmentKameni Boumenou, Christian ; Babbe, Finn; Elizabeth, Amala et alin Physical Review Materials (2020)Detailed reference viewed: 212 (23 UL) Anisometric mesoscale nuclear and magnetic texture in sintered Nd-Fe-B magnetsTitov, Ivan ; Honecker, Dirk ; Mettus, Denis et alin Physical Review Materials (2020), 4Detailed reference viewed: 91 (7 UL) Electronic defects in Cu(In,Ga)Se2: Towards a comprehensive modelSpindler, Conrad ; Babbe, Finn ; Wolter, Max et alin Physical Review Materials (2019), 3Detailed reference viewed: 239 (21 UL) Effect of grain-boundary diffusion process on the geometry of the grain microstructure of Nd−Fe−B nanocrystalline magnetsTitov, Ivan ; Barbieri, Massimiliano; Bender, Philipp Florian et alin Physical Review Materials (2019), 3(084410), Detailed reference viewed: 102 (7 UL) Strain engineering of ZnO thermal conductivityAntonio Seijas-Bellido, Juan; Rurali, Riccardo; Iñiguez, Jorge et alin PHYSICAL REVIEW MATERIALS (2019), 3(6), Detailed reference viewed: 89 (1 UL) First-principles screening of ABO(3) oxides with two magnetic sublatticesZhao, Hong Jian; Bellaiche, Laurent; Iñiguez, Jorge in PHYSICAL REVIEW MATERIALS (2019), 3(6), Detailed reference viewed: 79 (1 UL) Challenge in Cu-rich CuInSe2 thin film solar cells: Defect caused by etchingElanzeery, Hossam ; Melchiorre, Michele ; Sood, Mohit et alin Physical Review Materials (2019), 3Detailed reference viewed: 199 (15 UL) Theoretical investigation of lattice thermal conductivity and electrophononic effects in SrTiO3Torres, Pol; Antonio Seijas-Bellido, Juan; Escorihuela-Sayalero, Carlos et alin PHYSICAL REVIEW MATERIALS (2019), 3(4), Detailed reference viewed: 80 (1 UL) Variable chemical decoration of extended defects in Cu-poor Cu2ZnSnSe4 thin filmsSchwarz, Torsten; Redinger, Alex ; Siebentritt, Susanne et alin Physical Review Materials (2019), 3Detailed reference viewed: 185 (6 UL) Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughnessMoors, Kristof ; Contino, Antonino; Van de Put, Maarten L. et alin Physical Review Materials (2019), 3(2), 024001We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide ... [more ▼]We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation. [less ▲]Detailed reference viewed: 144 (2 UL) Searching for materials with high refractive index and wide band gap: A first-principles high-throughput studyNaccarato, Francesco; Ricci, Francesco; Suntivich, Jin et alin PHYSICAL REVIEW MATERIALS (2019), 3(4), 044602-12Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse ... [more ▼]Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can be counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction band or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and nonlinear regime (waveguides, optical modulators, laser, frequency converter, etc.). [less ▲]Detailed reference viewed: 201 (11 UL) 1 2