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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 30
Beaulieu, Samuel , Schusser, Jakub , Dong, Shuo , Schüler, Michael , Pincelli, Tommaso , Dendzik, Maciej , Maklar, Julian , Neef, A. , Ebert, Hubert , Hricovíni, Karol , Wolf, Martin , Braun, Jürgen , Rettig, Laurenz , Minár, Jan , Ernstorfer, Ralph
Revealing Hidden Orbital Pseudospin Texture with Time-Reversal Dichroism in Photoelectron Angular Distributions

We performed angle-resolved photoemission spectroscopy (ARPES) of bulk 2H-WSe2 for different crystal orientations linked to each other by time-reversal symmetry. We introduce a new observable called time-reversal dichroism in photoelectron angular distributions (TRDAD), which quantifies the modulation of t...

Gholami, Fatemeh , Gholami, Zahra , Tomáš, Martin , Vavruňková, Veronika , Mirzaei, Somayeh , Vakili, Mohammadtaghi
Promotional Effect of Manganese on Selective Catalytic Reduction of NO by CO in the Presence of Excess O-2 over M@La-Fe/AC (M = Mn, Ce) Catalyst

The catalytic performance of a series of La-Fe/AC catalysts was studied for the selective catalytic reduction (SCR) of NO by CO. With the increase in La content, the Fe2+/Fe3+ratio and amount of surface oxygen vacancies (SOV) in the catalysts increased; thus the catalytic ...

Křenek, Tomáš , Vála, Lukáš , Kovářík, Tomáš , Medlín, Rostislav , Fajgar, Radek , Pola, Josef , Jandová, Věra , Vavruňková, Veronika , Pola, Michal , Koštejn, Martin
Novel perspectives of laser ablation in liquids: formation of high-pressure orthorhombic FeS phase and absorption of FeS-derived colloids on porous surface for solar-light photocatalytic wastewater cleaning.

A pulsed Nd:YAG laser ablation of FeS in water and ethanol produces FeS-derived colloidal nanoparticles which absorb onto immersed porous ceramic substrates and create solar-light photocatalytic surfaces. The stability, size distribution and zeta potential of the nanoparticles were assessed by Dy...

Iqbal, Mehroz , Fatheema, Jameela , Noor, Qandeel , Rani, Malika , Mumtaz, Muhammad , Zheng, Renkui , Khan, Saleem Ayaz , Rizwan, Syed Ali
Co-existence of magnetic phases in two-dimensional MXene

This study reports first synthesis of MXene-derived co-existing magnetic phases. New family of twodimensional (2D) materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous interest now a days. We have reported structural...

Makhdoom, Madiha , Jamil, Muhammad Imran , Azam, Sikander A. , Irfan, Muhammad , Abbas, Zeesham , Gul, Banat , Khan, Saleem Ayaz , Wang, Xiaotian
First-Principles Description of the Different Phases in the Li2NH Compound: Electronic Structure and Optical Properties

A hydrogen storage material can also be used as a potential and effective solid reducing agent in addition to its applications as an important energy carrier. The density function theory has been used to find the structural and optoelectronic properties of the Li2NH compound. ...

Mahmood, Amjid , Azam, Sikander A. , Irfan, Muhammad , Kamran, Muhammad Arshad , Alharbi, Thamer , Majid, Abdul , Iqbal, Muhammad Waqas , Muhammad, Shabbir , Al-Sehemi, Abdullah Ghodran M. , Khan, Saleem Ayaz , Goumri-Said, Souraya
Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory

Perovskite oxynitride are of great interest due to their use as photo-catalysts. We investigated the electronic,thermoelectric and optical properties of ATaO2N (A= Ba, Sr, Ra) with generalized gradient plus Hubbard approximation (GGA+U). In electronic properties, we have computed, for each compou...

Kovářík, Tomáš , Bělský, Petr , Rieger, David , Ilavský, Ján , Jandová, Věra , Maas, Michael , Šutta, Pavol , Pola, Michal , Medlín, Rostislav
Particle size analysis and characterization of nanodiamond dispersions in water and dimethylformamide by various scattering and diffraction methods

Over the past few decades, detonation nanodiamonds (NDs) have gained increased attention due to their unique physicochemical properties. Various methods for preparation of ND suspensions have been introduced. This paper presents thermally annealed nanodiamonds dispersed via sonication and separated by...

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...

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 30