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In this work, we present the correlation between cathode composition and features of the arcing process for Mo1-xCux [x = 0.0, 0.07 (0.05), 0.14 (0.10), 0.21 (0.15), 0.40 (0.3), 0.73 (0.63), 0.97 (0.95), and 1.00, atomic fraction (weight fraction)] cathodes used in a DC vacuum-arc deposition system. It is found that the stability of the arcing process crucially depends on the cathode composition. The most stable arc spot and the lowest cathode potential (similar to 19 V) are detected for the Mo0.27Cu0.73 cathode, while the Mo0.93Cu0.07 cathode shows the most unstable arcing process with the highest cathode potential (similar to 28 V). The properties of the generated plasma are also strongly dependent on the relative ratio of the cathode elements. The metal ions from the Mo and Cu cathodes have peak kinetic energies around 136 and 62 eV, respectively, while for a Mo0.79Cu0.21 cathode, the corresponding energies are only 45 and 28 eV. The average charge states decreased from 2.1 to 1.6 for Mo ions and from 2 to 1.2 for Cu ions. The intensity of macroparticle generation and the size of the droplets correlate with the relative fraction of Cu. However, it is shown that, typically for the cathodes with a low amount of Cu, an increased abundance of visually observed macroparticles leads to droplet-free films. The film thicknesses and their compositions also demonstrate dependencies on the elemental composition of the cathode. These results are discussed in the light of no solubility between Mo and Cu and the high temperature of the cathode surface during the arcing process. Published under license by AIP Publishing. ; Funding Agencies|Knut and Alice Wallenberg (KAW) FoundationKnut & Alice Wallenberg Foundation [KAW 2015.0043]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Swedish Research CouncilSwedish Research Council [642-2013-8020]

Iron-based alloys are widely used as structural components in engineering applications. This calls for a fundamental understanding of their mechanical properties, including those of pure iron. Under operational temperatures the mechanical and magnetic properties will differ from those of ferromagnetic body-centered-cubic iron at 0 K. In this theoretical work we study the effect of disordered magnetism on the screw dislocation core structure and compare with results for the ordered ferromagnetic case. Dislocation cores control some local properties such as the choice of glide plane and the associated dislocation mobility. Changes in the magnetic state can lead to modifications in the structure of the core and affect dislocation mobility. In particular, we focus on the core properties of the 1/2 screw dislocation in the paramagnetic state. Using the noncollinear disordered local moment approximation to address paramagnetism, we perform structural relaxations within density functional theory. We obtain the dislocation core structure for the easy and hard cores in the paramagnetic state, and compare them with their ferromagnetic counterparts. By averaging the energy of several disordered magnetic configurations, we obtain an energy difference between the easy- and hard-core configurations, with a lower, but statistically close, value than the one reported for the ferromagnetic case. The magnetic moment and atomic volume at the dislocation core differ between paramagnetic and ferromagnetic states, with possible consequences on the temperature dependence of defect-dislocation interactions. ; Funding Agencies|Swedish Research Council (VR)Swedish Research Council [2014-6336, 2019-05403]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]

Metal halide perovskites have demonstrated impressive properties for achieving efficient monochromatic light-emitting diodes. However, the development of white perovskite light-emitting diodes (PeLEDs) remains a big challenge. Here, we demonstrate a single-emissive-layer all-perovskite white PeLED using a mixed halide perovskite film as the emissive layer. The perovskite film consists of separated mixed halide perovskite phases with blue and red emissions, which are beneficial for suppressing halide anion exchange and preventing charge transfer. As a result, the white PeLED shows balanced white light emission with Commission Internationale de L'Eclairage coordinates of (0.33, 0.33). In addition, we find that the achievement of white light emission from mixed halide perovskites strongly depends on effective modulation of the halide salt precursors, especially lead bromide and benzamidine hydrochloride in our case. Our work provides very useful guidelines for realizing single-emissive-layer all-perovskite white PeLEDs based on mixed halide perovskites, which will spur the development of high-performance white PeLEDs. ; Funding agencies: ERC Starting Grant (717026), Swedish Energy Agency Energimyndigheten (no. 48758-1), Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU no. 2009-00971), China Scholarship Council

Body centered cubic (bcc) Ti-based alloys are of interest for multiple technological applications ranging from aerospace technology to biomedicine. However, these alloys are usually unstable at low temperatures. Indeed, the calculated elastic modulus C of bcc Ti-V alloys with low V concentrations is negative at 0 K temperature, indicating their mechanical instability. Here, we investigate elastic moduli of the Ti-V system in the vicinity of mechanical instability theoretically and experimentally. Our calculations predict that mechanical stabilization of bcc Ti-V alloys, which is governed by the hardening of C , is possible at as low V concentration as 18 at.%. We synthesize single-phase bcc alloys with as little as 22 at.% of V with low values of Youngs modulus. Moreover, we predict strong concentration dependence of anisotropy of Youngs modulus in these alloys that can also be used in tuning the alloy composition to design materials for specific applications. ; Funding Agencies|Swedish Research Council (VR)Swedish Research Council [2018-04834]; VINN Excellence Center Functional Nanoscale Materials (FunMat-2) [2016-05156]; Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoping University [2009-00971]; RFBRRussian Foundation for Basic Research (RFBR) [20-02-00178]

III-V semiconductor nanowires (NWs), such as those based on GaAs, are attractive for advanced optoelectronic and nanophotonic applications. The addition of Bi into GaAs offers a new avenue to enhance the near-infrared device performance and to add new functionalities, by utilizing the remarkable valence band structure and the giant bowing in the bandgap energy. Here, we report that alloying with Bi also induces the formation of optically-active self-assembled nanodisks caused by Bi segregation. They are located in the vicinity to the (112) corners of the GaAsBi shell and are restricted to twin planes. Furthermore, the Bi composition in the disks is found to correlate with their lateral thickness. The higher Bi composition in the disks with respect to the surrounding matrix provides a strong confinement for excitons along the NW axis, giving rise to narrow emission lines (<450 mu eV) with the predominant emission polarization orthogonal to the NW axis. Our findings, therefore, open a new possibility to fabricate self-assembled quantum structures by combining advantages of dilute bismide alloys and lattice engineering in nanowires. ; Funding Agencies|Swedish Research CouncilSwedish Research Council [2019-04312]; Swedish Foundation for International Cooperation in Research and Higher Education (STINT) [JA2014-5698]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; KAKENHI from Japan Society of Promotion of Science [19H00855, 16H05970]

Point defects in semiconductors are relevant for use in quantum technologies as room temperature qubits and single photon emitters. Among suggested defects for these applications are the negatively charged silicon vacancy and the neutral divacancy in SiC. The possible nonequivalent configurations of these defects have been identified in 4H-SiC, but for 6H-SiC, the work is still in progress. In this paper, we identify the different configurations of the silicon vacancy and the divacancy defects to each of the V1-V3 and the QL1-QL6 color centers in 6H-SiC, respectively. We accomplish this by comparing the results from ab initio calculations with experimental measurements for the zero-phonon line, hyperfine tensor, and zero-field splitting. Published under license by AIP Publishing. ; Funding Agencies|Swedish e-Science Centre (SeRC); Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Swedish Research Council (VR) [2016-04068, 2016-04810]; Centre in Nano Science and Nanotechnology (CeNano); Carl Trygger Stiftelse for Vetenskaplig Forskning [CTS 15: 339]; JSPS KAKENHI [A 17H01056, 18H03770]; Ministry of Science and High Education of the Russian Federation [K2-2019-001, 211]; MTA Premium Postdoctoral Research Program; National Research Development and Innovation Office of Hungary (NKFIH) within the Quantum Technology National Excellence Program [2017-1.2.1-NKP-2017-00001]; National Research Development and Innovation Office of Hungary (NKFIH) within NVKP Program [NVKP 16-1-20160043]; National Research Development and Innovation Office of Hungary (NKFIH) within Excellent Researcher Program [KKP129886]; EU QuantERA Nanospin (NKFIH) [127902]

Obtaining high quality, wurtzite InN films with p-type conductivity is a challenge, and there is limited information about the photoluminescence (PL) characteristics of such films. In this study, we present a comprehensive PL study and discuss in detail the recombination processes in Mg-doped InN films with varying Mg concentrations. We find that at low Mg-doping of 1x10(18) cm(-3), which yields p-type conductivity, the PL in InN is spatially inhomogeneous. The latter is suggested to be associated with the presence of n-type pockets, displaying photoluminescence at 0.73 eV involving electrons at the Fermi edge above the conduction band edge. Increasing the Mg concentration to 2.9x10(19) cm(-3) in p-type InN yields strong and spatially uniform photoluminescence at 0.62 eV and 0.68 eV visible all the way to room temperature, indicating homogeneous p-type conductivity. An acceptor binding energy of 64 meV is determined for the Mg acceptor. Further increase of the Mg concentration to 1.8x10(20) cm(-3) leads to switching conductivity back to n-type. The PL spectra in this highly doped sample reveal only the emission related to the Mg acceptor (at 0.61 eV). In the low-energy tail of the emission, the multiple peaks observed at 0.54 - 0.58 eV are suggested to originate from recombination of carriers localized at stacking faults. (C) 2019 Author(s). ; Funding Agencies|Swedish Research Council (VR) [2016-00889]; Swedish Governmental Agency for Innovation Systems (VINNOVA) under the Competence Center Program [2016-05190]; Swedish Foundation for Strategic Research (SSF) [FFL12-0181, RIF14-055, EM16-0024]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University, Faculty Grant SFO Mat LiU [2009-00971]

Herein, we present stable and reproducible arc plasma generation from a TiB2 cathode. The process development contains three complimentary features: Use of a Mo cylinder around the TiB2 cathode improves arc ignition and stabilizes the process by keeping the arc spot at the cathode surface. The evolution of the cathode surface during erosion and the process stability is further improved by addition of 1wt% carbon in the cathode, with no resulting change in plasma characteristics (ion energy, ion charge states, macroparticles). Finally, an increased plasma density through use of a separate anode provides the last key point, which together with the other two contributes to highly controlled plasma generation from TiB2 using DC vacuum arc, and complete utilization of the cathode material. The combined results provide a novel and efficient route for synthesis of metal borides. (C) 2019 Author(s). ; Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

Despite being very well established in the field of electro-optics, ferroelectric liquid crystals so far lacked interest from a ferroelectric device perspective due to a typically high operating temperature, a modest remnant polarization and/or poor polarization retention. Here, we experimentally demonstrate how simple structural modification of a prototypical ferroelectric liquid-crystal benzene-1,3,5-trisamide (BTA) - introduction of branched-tail substituents - results in materials with a wide operating temperature range and a data retention time of more than 10 years in thin-film solution-processed capacitor devices at room temperature. The observed differences between linear- and branched-tail compounds are analyzed using density functional theory (DFT) and molecular dynamics (MD) simulations. We conclude that morphological factors like improved packing quality and reduced disorder, rather than electrostatic interactions or intra/inter-columnar steric hindrance, underlay the superior properties of the branched-tailed BTAs. Synergistic effects upon blending of compounds with branched and linear side-chains can be used to further improve the materials characteristics. ; Funding Agencies|Vetenskapsradet; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; SeRC (Swedish e-Science Research Center)

A two-step synthesis approach was utilized to grow CaMnO3 on M-, R- and C-plane sapphire substrates. Radio-frequency reactive magnetron sputtering was used to grow rock-salt-structured (Ca, Mn)O followed by a 3-h annealing step at 800 degrees C in oxygen flow to form the distorted perovskite phase CaMnO3. The effect of temperature in the post-annealing step was investigated using x-ray diffraction. The phase transformation to CaMnO3 started at 450 degrees C and was completed at 550 degrees C. Films grown on R- and C-plane sapphire showed similar structure with a mixed orientation, whereas the film grown on M-plane sapphire was epitaxially grown with an out-of-plane orientation in the [202] direction. The thermoelectric characterization showed that the film grown on M-plane sapphire has about 3.5 times lower resistivity compared to the other films with a resistivity of 0.077cm at 500 degrees C. The difference in resistivity is a result from difference in crystal structure, single orientation for M-plane sapphire compared to mixed for R- and C-plane sapphire. The highest absolute Seebeck coefficient value is -350 mu VK-1 for all films and is decreasing with temperature. ; Funding Agencies|Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 program; Swedish Research Council (VR) [2016-03365]; Knut and Alice Wallenberg Foundation through the Wallenberg Academy Fellows program; European Research Council under the European Communitys Seventh Framework Programme (FP7 = 2007-2013) ERC Grant [335383]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

In 2017, we discovered quaternary i-MAX phases atomically layered solids, where M is an early transition metal, A is an A group element, and X is C-with a ((M2/3M1/32)-M-1)(2)AC chemistry, where the M-1 and M-2 atoms are in-plane ordered. Herein, we report the discovery of a class of magnetic i-MAX phases in which bilayers of a quasi-2D magnetic frustrated triangular lattice overlay a Mo honeycomb arrangement and an Al Kagome lattice. The chemistry of this family is (Mo2/3RE1/3)(2)AlC, and the rare-earth, RE, elements are Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu. The magnetic properties were characterized and found to display a plethora of ground states, resulting from an interplay of competing magnetic interactions in the presence of magnetocrystalline anisotropy. ; Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Research Council [642-2013-8020, 2015-00607, 621-2014-4890]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; DFG [SA 3095/2-1]; IAEC Pazy Foundation Grant; NSF [DMR-1740795]

We use a combined experimental and theoretical approach to study the rates of surface diffusion processes that govern early stages of thin Ag and Cu film morphological evolution on weakly-interacting amorphous carbon substrates. Films are deposited by magnetron sputtering, at temperatures T-S between 298 and 413 K, and vapor arrival rates F in the range 0.08 to 5.38 monolayers/s. By employing in situ and real-time sheet-resistance and wafer-curvature measurements, we determine the nominal film thickness Theta at percolation (Theta(perc)) and continuous film formation (Theta(cont)) transition. Subsequently, we use the scaling behavior of Theta(perc) and Theta(cont) as a function of F and T-s, to estimate, experimentally, the temperature-dependent diffusivity on the substrate surface, from which we calculate Ag and Cu surface migration energy barriers E-D(exp) and attempt frequencies nu(exp)(0). By critically comparing E-D(exp) and nu(exp)(0) with literature data, as well as with results from our ab initio molecular dynamics simulations for single Ag and Cu adatom diffusion on graphite surfaces, we suggest that: (i) E-D(exp) and nu(exp)(0) correspond to diffusion of multiatomic clusters, rather than to diffusion of monomers; and (ii) the mean size of mobile clusters during Ag growth is larger compared to that of Cu. The overall results of this work pave the way for studying growth dynamics in a wide range of technologically-relevant weakly-interacting film/substrate systems-including metals on 2D materials and oxides-which are building blocks in next-generation nanoelectronic, optoelectronic, and catalytic devices. ; Funding Agencies|French Government program "Investissements dAvenir" (LABEX INTERACTIFS) [ANR-11-LABX-0017-01]; Linkoping University ("LiU Career Contract") [Dnr-LiU-2015-01510]; Swedish research council [VR-2015-04630]; Olle Engkvist foundation [SOEB 190-312]; Olle Engkvist Foundation

Herein, we investigate the influence of powder metallurgical manufactured Ti0.5Al0.5 cathode grain size (45-150 mu m) on the properties of a DC arc discharge, for N-2 pressures in the range 10(-5) Torr (base pressure) up to 3x10(-2) Torr. Intermetallic TiAl cathodes are also studied. The arc plasma is characterized with respect to ion composition, ion charge state, and ion energy, and is found to change with pressure, independent on choice of cathode. Scanning electron microscopy, X-ray diffraction, and Energy-dispersive X-ray spectroscopy of the cathode surfaces and the concurrently deposited films are used for exploring the correlation between cathode-, plasma-, and film composition. The plasma has a dominating Al ion content at elevated pressures, while the film composition is consistent with the cathode composition, independent on cathode grain size. Cross-sections of the used cathodes are studied, and presence of a converted layer, up to 10 mu m, is shown, with an improved intermixing of the elements on the cathode surface. This layer is primarily explained by condensation of cathode material from the melting and splashes accompanying the arc spot movement, as well as generated plasma ions being redeposited upon returning to the cathode. The overall lack of dependence on grain size is likely due to similar physical properties of Ti, Al and TiAl grains, as well as the formation of a converted layer. The presented findings are of importance for large scale manufacturing and usage of Ti-Al cathodes in industrial processes. (C) 2019 Author(s). ; Funding Agencies|Swedish Research Council [642-2013-8020]; Knut and Alice Wallenbergs Foundation [KAW 2015.0043]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

The 5d transition metals have attracted specific interest for high-pressure studies due to their extraordinary stability and intriguing electronic properties. In particular, iridium metal has been proposed to exhibit a recently discovered pressure-induced electronic transition, the so-called core-level crossing transition at the lowest pressure among all the 5d transition metals. Here, we report an experimental structural characterization of iridium by x-ray probes sensitive to both long- and short-range order in matter. Synchrotron-based powder x-ray diffraction results highlight a large stability range (up to 1.4 Mbar) of the low-pressure phase. The compressibility behaviour was characterized by an accurate determination of the pressure-volume equation of state, with a bulk modulus of 339(3) GPa and its derivative of 5.3(1). X-ray absorption spectroscopy, which probes the local structure and the empty density of electronic states above the Fermi level, was also utilized. The remarkable agreement observed between experimental and calculated spectra validates the reliability of theoretical predictions of the pressure dependence of the electronic structure of iridium in the studied interval of compressions. ; Funding Agencies|Spanish Ministry of Science, Innovation and Universities; Spanish Research Agency (AEI); European Fund for Regional Development (FEDER) [MAT2016-75586-C4-1/2-P]; Generalitat Valenciana [Prometeo/2018/123]; Spanish Mineco Project [FIS2017-83295-P]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Ministry of Science and High Education of the Russian Federation [K2-2019-001]; "Juan de la Cierva" fellowship [FJCI-2016-27921]; "Ramon y Cajal" fellowship [RYC-2015-17482]

TiPO4 shows interesting structural and magnetic properties as temperature and pressure are varied, such as a spin-Peierls phase transition and the development of incommensurate modulations of the lattice. Recently, high-pressure experiments for TiPO4 reported two structural phases appearing at high pressures, the so-called phases IV and V [M. Bykov et al., Angew. Chem. Int. Ed. 55, 15053 (2016).]. The latter was shown to include the first example of fivefold O-coordinated P atoms in an inorganic phosphate compound. In this work, we characterize the electronic structure and other physical properties of these phases by means of ab initio calculations and investigate the structural transition. We find that the appearance of phases IV and V coincides with a collapse of the Mott insulating gap and quenching of magnetism in phase III as pressure is applied. Remarkably, our calculations show that in the high-pressure phase V, these features reappear, leading to an antiferromagnetic Mott insulating phase, with robust local moments. ; Funding Agencies|Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish e-Science Research Centre (SeRC); Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Russian Science Foundation [18-12-00492]