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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 23
El Youbi, Zakariae , Jung, Sung Won , Mukherjee, Saumya , Fanciulli, Mauro , Schusser, Jakub , Heckmann, Olivier , Richter, Christine , Minár, Jan , Hricovini, Karol , Watson, Matthew D. , Cacho, Cephise
Bulk and surface electronic states in the dosed semimetallic HfTe2

The dosing of layered materials with alkali metals has become a commonly used strategy in ARPES experiments. However, precisely what occurs under such conditions, both structurally and electronically, has remained a matter of debate. Here we perform a systematic study of 1T-HfTe2, a...

Minár, Jan , Mankovsky, Sergey , Braun, Juergen , Ebert, Hubert
One-step model of photoemission at finite temperatures: Spin fluctuations of Fe(001)

Various technical developments have extended the potential of angle-resolved photoemission spectroscopy (ARPES) tremendously over the last 20 years. In particular improved momentum, energy, and spin resolution as well as the use of photon energies from a few eV up to several keV make&#x...

Wimmer, Sebastian , Mankovsky, Sergiy , Minár, Jan , Yaresko, Alexander Ya , Ebert, Hubert
Magneto-optic and transverse-transport properties of noncollinear antiferromagnets

Previous studies on the anomalous Hall effect in coplanar noncollinear antiferromagnets are revisited and extended to magneto-optic properties, namely magneto-optic Kerr effect (MOKE) and x-ray magnetic dichroism (XMCD). Starting from group-theoretical considerations the shape of the frequency-dependent conduct...

Oliveira, Micael J.T. , Papior, Nick Rübner , Pouillon, Yann , Blum, Volker W. , Artacho, Emilio , Caliste, Damien , Corsetti, Fabiano , De Gironcoli, Stefano , Elena, Alin Marin , García, Alberto , García-Suárez, Victor M. , Genovese, Luigi , Huhn, William Paul , Huhs, Georg , Kokott, Sebastian , Küçükbenli, Emine , Larsen, Ask Hjorth , Lazzaro, Alfio , Lebedeva, Irina V. , Li, Yingzhou , López-Durán, David , López-Tarifa, Pablo , Lüders, Martin , Marques, Miguel Alexandre Lopes , Minár, Jan , Mohr, Stephan , Mostofi, Arash A. , O'Cais, Alan , Mike Christopher Payne, Michael , Ruh, Thomas , Smith, Daniel G.A. , Soler, Jose M. , Strubbe, David A. , Tancogne-Dejean, Nicolas , Tildesley, Dominic J. , Torrent, Marc , Yu, Victor Wen Zhe
The CECAM electronic structure library and the modular software development paradigm

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i...

Mallmann, Mathias , Niklaus, Robin , Rackl, Tobias , Benz, Maximilian , Chau, Than G. , Johrendt, Dirk , Minár, Jan , Schnick, Wolfgang
Solid Solutions of Grimm–Sommerfeld Analogous Nitride Semiconductors II-IV-N2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations

Grimm-Sommerfeld analogous II-IV-N-2 nitrides such as ZnSiN2, ZnGeN2, and MgGeN2 are promising semiconductor materials for substitution of commonly used (Al,Ga,In)N. Herein, the ammonothermal synthesis of solid solutions of II-IV-N-2 compounds (II=Mg, Mn, Zn; IV=Si, Ge) having the general formula ((II...

Goumri-Said, Souraya , Khan, Wilayat , Boubaker, Karemt Ben Mahmoud , Turgut, Güven , Sönmez, Erdal , Minár, Jan , Bououdina, Mohamed , Kanoun, Mohammed Benali
Europium incorporation dynamics within NiO films deposited by sol-gel spin coating: Experimental and theoretical studies

Europium doped NiO thin films were grown onto glass substrates via sol-gel spin coating. The evolution of crystal structure, surface topography, and optical properties of NiO was investigated as a function of Eu doping concentration. AFM observations and XRD analysis revealed that NiO:E...

Krempaský, Juraj , Fanciulli, Mauro , Pilet, Nicolas , Minár, Jan , Khan, Wilayat , Muntwiler, Matthias , Bertran, François , Muff, Stefan , Weber, Andrew P. , Strocov, Vladimir N. , Volobuiev, Valentine V. , Springholz, Gunther , Dil, Jan Hugo
Spin-resolved electronic structure of ferroelectric alpha-GeTe and multiferroic Ge1-xMnxTe

Germanium telluride features special spin-electric effects originating from spin-orbit coupling and symmetry breaking by the ferroelectric lattice polarization, which opens up many prospectives for electrically tunable and switchable spin electronic devices. By Mn doping of the alpha-GeTe host lattice,...

Arab, Arian , Liu, Xiaoran , Köksal, Okan , Yang, Weibing , Chandrasena, Ravini U. , Middey, Srimanta , Kareev, Mikhail , Kumar, Siddharth , Huşanu, Marius Adrian , Yang, Zhenzhong , Gu, Lin , Strocov, Vladimir N. , Lee, Tienlin , Minár, Jan , Pentcheva, Rossitza , Chakhalian, Jacques A. , Gray, Alexander X.
Electronic Structure of a Graphene-like Artificial Crystal of NdNiO3

Artificial complex-oxide heterostructures containing ultrathin buried layers grown along the pseudocubic [111] direction have been predicted to host a plethora of exotic quantum states arising from the graphene-like lattice geometry and the interplay between strong electronic correlations and band top...

Niklaus, Robin , Minár, Jan , Strobel, Philipp J. , Schmidt, Peter Josef , Schnick, Wolfgang
Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6](10-) or [Ge2N6](10-) units

Recently, a number of different structurally related nitrides characterized by pairs of edge-sharing Si-N tetrahedra forming [Si2N6](10-) units have emerged via different synthesis methods. Concurrently, upon doping with rare earth elements (e.g. Eu2+ and Ce3+), numerous applications in the field ...

Wörsching, Matthias P.B. , Fricke, Sarah Kristin , Minár, Jan , Niklaus, Robin , Hoch, Constantin
Ba6(MN4)N2–x (M = MoVI/TaV), a Subvalent Nitridometalate with Perovskite-like Crystal Structure

The subvalent nitridometalate Ba-6[(Mo1-xTax)N-4]N-0.86 was prepared from mixtures of Mo powder with Ba, Na, and Ba2N at 600 degrees C in Ta ampoules. It crystallizes in space group Cmcm with a = 11.672(3), b = 10.177(2) and c = 10.8729(19) angstrom. Its crystal structure exhi...

Hricovíni, Karol , Richter, Maria Christine , Heckmann, Olivier , Nicolai, Laurent Christophe , Mariot, Jean Michel , Minár, Jan
Topological electronic structure and Rashba effect in Bi thin layers: theoretical predictions and experiments

The goal of the present review is to cross-compare theoretical predictions with selected experimental results on bismuth thin films exhibiting topological properties and a strong Rashba effect. The theoretical prediction that a single free-standing Bi(1 1 1) bilayer is a topological insulato...

Lidig, Christian , Minár, Jan , Braun, Jürgen , Ebert, Hubert , Gloskovskii, Andrei , Krieger, Jonas A. , Strocov, Vladimir N. , Kläui, Mathias , Jourdan, Martin
Surface resonance of thin films of the Heusler half-metal Co2MnSi probed by soft x-ray angular resolved photoemission spectroscopy

Heusler compounds are promising materials for spintronics with adjustable electronic properties including 100% spin polarization at the Fermi energy. We investigate the electronic states of AlOx capped epitaxial thin films of the ferromagnetic half-metal Co2MnSi ex situ by soft x-ray angular ...

Azam, Sikander A. , Mahboob, Mamoona , Ali, Sobia , Rani, Malika , Irfan, Muhammad , Wang, Xiaotian , Khan, Saleem Ayaz , Kanoun, Mohammed Benali , Goumri-Said, Souraya
Density Functional Theory Investigations of the Optoelectronic Properties of Li2MnGeS4 and Li2CoSnS4

We are attempting to study the properties of new materials based on Diamond-like semiconductors (DLS). Due to broad collection of useful properties, DLS are exciting materials to study. The novel substances Li2MnGeS4 and Li2CoSnS4 result from using a rational and guileless design approa...

Rienks, Emile D.L. , Wimmer, Sebastian , Sánchez-Barriga, Jaime , Caha, Ondřej , Mandal, Partha Sarathi , Růžička, J. , Ney, Andreas , Steiner, Hubert , Volobuev, Valentine V. , Groiß, Heiko , Albu, Mihaela , Kothleitner, Gerald , Michalička, Jan , Khan, Saleem Ayaz , Minár, Jan , Ebert, Hubert , Bauer, Guenther , Freyse, F. , Varykhalov, Andrei Yu , Rader, Oliver , Springholz, Gunther
Large magnetic gap at the Dirac point in Bi2Te3/MnBi2Te4 heterostructures

Magnetically doped topological insulators enable the quantum anomalous Hall efect (QAHE), which provides quantized edge states for lossless charge-transport applications. The edge states are hosted by a magnetic energy gap at the Dirac point, but hitherto all attempts to observe this gap...

Azam, Sikander A. , Goumri-Said, Souraya , Khan, Saleem Ayaz , Ozisik, Haci , Deligöz, Engin , Kanoun, Mohammed Benali , Khan, Wilayat
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13 : Ab-initio and Boltzmann transport theory

The electronic, optical, thermoelectric, and dynamic properties of Pb7Bi4Se13 have been investigated using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the spin–orbit coupling as implemented in the second variational procedure. It was ...

Azam, Sikander A. , Goumri-Said, Souraya , Khan, Saleem Ayaz , Kanoun, Mohammed Benali
Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model

We reported first principles calculations of electronic and related optical and thermoelectric properties of two metal-rich palladium–indium selenides Pd5InSe and Pd8In2Se. Both selenides are found to be metallic and their densities of states at the Fermi energy, N (EF), showed an overlap&#x...

Goumri-Said, Souraya , Azam, Sikander A. , Khan, Saleem Ayaz , Kanoun, Mohammed Benali
Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO3

To apprehend the electronic structures and related physical quantities such as Fermi surface, and optical properties of the perovskite LaPdO3 system, we employed the full potential linearized augmented plane wave method. The existence of rare-earth (La) and the actinide element (Pd) has ...

Nicolai, Laurent Christophe , Mariot, J-M , Djukic, U. , Wang, W. , Heckmann, O. , Richter, M. C. , Kanski, J. , Leandersson, M. , Balasubramanian, T. , Sadowski, J. , Braun, J. , Ebert, Hubert , Vobornik, I. , Fujii, J. , Minár, Jan , Hricovini, Karol
Bi ultra-thin crystalline films on InAs(111)A and B substrates: a combined core-level and valence-band angle-resolved and dichroic photoemission study

Fedchenko, Olena V. , Medjanik, Katerina , Chernov, Sergey V. , Kutnyakhov, Dmytro , Ellguth, Martin , Oelsner, Andreas , Schönhense, Benedikt , Peixoto, Thiago R.F. , Lutz, Peter , Min, Chul-hee , Reinert, Friedrich T. , Däster, Simon , Acremann, Yves M. , Viefhaus, Jens , Wurth, Wilfried , Braun, Jürgen , Minár, Jan , Ebert, Hubert , Elmers, Hans Joachim , Schönhense, Gerd
4D texture of circular dichroism in soft-x-ray photoemission from tungsten

Photoemission-intensity distributions I-RCP/LCP (E-B, k) measured for right- and left-circularly polarized soft x-rays revealed a large circular dichroism in angular distribution (CDAD) in the 4D parameter space (E-B binding energy, k momentum vector). Full-field k-imaging combined with time-of-flight ...

Takegami, D. , Nicolai, Laurent Christophe , Koethe, T. C. , Kasinathan, Deepa , Kuo, Changyang , Liao, Yenfa , Tsuei, Kuding , Panaccione, Giancarlo C. , Offi, Francesco , Monaco, Giulio , Brookes, Nicholas B. , Minár, Jan , Tjeng, Liu Hao
Valence band hard x-ray photoelectron spectroscopy on transition-metal oxides containing rare-earth elementsValence band hard x-ray photoelectron spectroscopy on transition-metal oxides containing rare-earth elements

Here we report on our study to quantitatively describe the intensities of the valence band hard x-ray photoemission spectra (HAXPES) of a rare earth element containing 3d transition metal oxides. Using LaCoO3 as a representative model compound, we compared the experimental data to ...

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 23