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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 49
Chaudhary, Payal , Dubey, Krishna Kant , Shukla, Gaurav K. , Singh, Sanjay , Sadhukhan, Surasree , Kanungo, Sudipta , Jena, Ajit K. , Lee, S.-C. , Bhattacharjee, S. , Minár, Jan , Dsouza, Sunil Wilfred
Role of chemical disorder in tuning the Weyl points in vanadium doped Co2 TiSn

The lack of time-reversal symmetry and Weyl fermions give exotic transport properties to Co-based Heusler alloys. In the present study, we have investigated the role of chemical disorder on the variation of Weyl points in Co2Ti1−xVxSn magnetic Weyl semimetal candidate. We employ the...

Ono, Ryota , Marmodoro, Alberto , Schusser, Jakub , Nakata, Yoshitaka , Schwier, Eike F. , Braun, Jürgen , Ebert, Hubert , Minár, Jan , Sakamoto, Kazuyuki , Krüger, Peter
Surface band characters of the Weyl semimetal candidate material MoTe2 revealed by one-step angle-resolved photoemission theory

The layered two-dimensional material MoTe2 in the T-d crystal phase is a semimetal which has theoretically been predicted to possess topologically nontrivial bands corresponding to Weyl fermions. Clear experimental evidence by angle-resolved photoemission spectroscopy (ARPES) is, however, lacking, which&#x...

Fatima, Mahjabeen , Zahra, Syedah Afsheen , Khan, Saleem Ayaz , Akinwande, Deji , Minár, Jan , Rizwan, Syed
Experimental and Computational Analysis of MnO2@V2C-MXene for Enhanced Energy Storage

Herein, we studied the novel and emerging group of 2D materials namely MXene along with its nanocomposites. This work entails detailed experimental as well as computational study of the electrochemical behavior of vanadium carbide (V2CTx) MXene and MnO2-V2C nanocomposite with varying percent...

Gorbatov, O. I. , Johansson, G. , Jakobsson, A. , Mankovsky, S. , Ebert, H. , Di Marco, I. , Minár, Jan , Etz, C.
Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation

Magnetic isotropic and Dzyaloshinskii-Moriya interactions in yttrium iron garnet have been obtained by initio fully relativistic calculations. The calculated coupling constants are in agreement with available experimental data. Using linear spin-wave theory, we are able to reproduce the experimental m...

Zhang, Youjun , Luo, Kai , Hou, Mingqiang , Driscoll, Peter , Salke, Nilesh P. , Minár, Jan , Prakapenka, Vitali B. , Greenberg, Eran , Hemley, Russell J. , Cohen, R. E. , Lin, Jung-Fu
Thermal conductivity of Fe-Si alloys and thermal stratification in Earth's core

Light elements in Earth’s core play a key role in driving convection and influencing geodynamics, both of which are crucial to the geodynamo. However, the thermal transport properties of iron alloys at high-pressure and -temperature conditions remain uncertain. Here we investigate the t...

Lee, Min-I , Khan, Saleem Ayaz , Mrezguia, Hela , Barragán, Ana , Nair, Maya N. , Khelidj, Hamza , Ksari, Younal , Giovanelli, Luca , Themlin, Jean-Marc , Lédée, Ferdinand , Trippé-Allard, Gaëlle , Deleporte, Emmanuelle , Taleb-Ibrahimi, Amina , Minár, Jan , Tejeda, Antonio
Renormalization of the valence and conduction bands of (C6H5C2H4NH3)(2)PbI4 hybrid perovskite

Quasi two-dimensional hybrid organic-inorganic perovskites (HOIPs) have been rediscovered recently for photovoltaics due to a higher stability than other HOIPs. We focus here on the electronic structure of the 2D perovskite (C6H5C2H4NH3)2PbI4. We perform an experimental k-resolved determination of the...

Beaulieu, Samuel , Schüler, Michael , Schusser, Jakub , Dong, Shuo , Pincelli, Tommaso , Maklar, Julian , Neef, Alexander , Reinert, Friedrich , Wolf, Martin , Rettig, Laurenz , Minár, Jan , Ernstorfer, Ralph
Unveiling the orbital texture of 1T-TiTe2 using intrinsic linear dichroism in multidimensional photoemission spectroscopy

The momentum-dependent orbital character in crystalline solids, referred to as orbital texture, is of capital importance in the emergence of symmetry-broken collective phases, such as charge density waves as well as superconducting and topological states of matter. By performing extreme ultraviol...

Danilov, S. N. , Golub, L. E. , Mayer, T. , Beer, A. , Binder, S. , Mönch, E. , Minár, Jan , Kronseder, M. , Back, C. H. , Bougeard, D. , Ganichev, S. D.
Superlinear Photogalvanic Effects in (Bi0.3Sb0.7)2(Te0.1Se0.9)3: Probing Three-Dimensional Topological Insulator Surface States at Room Temperature

We report on the observation of a complex nonlinear intensity dependence of the circular and linear photogalvanic currents induced by infrared radiation in compensated (Bi0.3Sb0.7)(2) (Te0.1Se0.9)(3) three-dimensional topological insulators. The photocurrents are induced by direct optical transitions between&#x...

Khan, Saleem Ayaz , Azam, Sikander , Kanoun, Mohammed Benali , Murtaza, Ghulam , Rani, Malika , Goumri-Said, Souraya
Tailoring the electronic structure and optical properties of cadmium-doped zinc oxides nanosheet

Cd-doped ZnO nanosheet (ZnO NS) were investigated using a full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) to calculate the electronic structure and its optical response. The calculated band structures have shown that the Cd-doped ZnO NS&#x...

Kremer, G. , Jaouen, T. , Salzmann, B. , Nicolai, Laurent Christophe , Rumo, M. , Nicholson, C. W. , Hildebrand, B. , Dil, J. H. , Minár, Jan , Springholz, G. , Krempaský, J. , Monney, C.
Unveiling the complete dispersion of the giant Rashba split surface states of ferroelectric α-GeTe(111) by alkali doping

α-GeTe(111) is a noncentrosymmetric ferroelectric material for which a strong spin-orbit interaction gives rise to giant Rashba split states in the bulk and at the surface. The detailed dispersions of the surface states inside the bulk band gap remains an open question because they...

Remiš, Tomáš , Bělský, Petr , Kovářík, Tomáš , Kadlec, Jaroslav , Ghafouri Azar, Mina , Medlín, Rostislav , Vavruňková, Veronika , Deshmukh, Kalim Abdul Rashid , Sadasivuni, Kishor Kumar
Study on Structure, Thermal Behavior, and Viscoelastic Properties of Nanodiamond-Reinforced Poly (vinyl alcohol) Nanocomposites

In this work, advanced polymer nanocomposites comprising of polyvinyl alcohol (PVA) and nanodiamonds (NDs) were developed using a single-step solution-casting method. The properties of the prepared PVA/NDs nanocomposites were investigated using Raman spectroscopy, small and wide-angle X-ray scattering ...

Müllerová, Jarmila , Šutta, Pavol , Calta, Pavel , Netrvalová, Marie , Medlín, Rostislav
Modifications of effective optical properties of a-Si:H/a-SiNx:H multilayers by means of multilayer design and sublayer thickness

This paper presents a study of optical properties of two series of PECVD deposited planar a-Si:H/a-SiNx:H multilayers that are differently arranged. The first series design is symmetric consisting of samples with equidistant a-Si:H and a-SiNx:H sublayers of increasing thickness. In the ...

Azam, Sikander , Irfan, Muhammad , Abbas, Zeesham , Khan, Saleem Ayaz , Khenata, Rabah , Muhammad, Shabbir , Siddeeg, Saifeldin M. , Naqib, S. H. , Wang, Xiaotian
Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA plus U calculations

The current work is a study of optoelectronic properties of Nd3+ doped CaTa2O6 using the FP-LAPW (full potential-linear augmented plane wave) method as implemented within the WIEN-2k code. The GGA (generalized gradient approximation) has been used as E-XC (exchange-correlation) functional for...

Fatheema, Jameela , Fatima, Mahjabeen , Monir, Nasbah B. , Khan, Saleem Ayaz , Rizwan, Syed
A comprehensive computational and experimental analysis of stable ferromagnetism in layered 2D Nb-doped Ti3C2 MXene

The two-dimensional (2D) carbides namely MXene have attracted tremendous attention recently owing to their enormous potential for various applications such as 2D spintronics. Derived from its parent Ti3AlC2 MAX phase, the magnetic behavior of chemically-etched Ti3C2 MXene is still unknown and...

Khan, Wilayat , Minár, Jan , Khan, Saleem Ayaz , Asghar, Haroon
Theoretical analysis of an intermediate band in Sn-doped hematite with wide-spectrum solar response

Hematite alpha-Fe2O3 is exposed to be an efficient photocatalytic material for the photoelectrochemical water splitting process under visible light. In the present work, we have improved the photocatalytic activity of hematite by varying tin concentration substituted for Fe in pristine hematite.&...

Irfan, Muhammad , Azam, Sikander , Hussain, Safdar , Khan, Saleem Ayaz , Makhdoom, Madiha , Gul, Banat , Khan, Shoaib , Kityk, I. V. , Muhammad, Shabbir , Siddeeg, Saifeldin M.
DFT simulations of optoelectronic and elastic features of cubic samarium zirconate (Sm2Zr2O7)

It is shown that Sm2Zr2O7 possessing significant coexistence of covalent and ionic features demonstrates very promising stiffness features. The corresponding analysis has been performed using density functional theory (DFT). From the chemical bonding nature, it is observed that the crystal shows&...

Fanciulli, Mauro , Schusser, Jakub , Lee, Min-I , El Youbi, Zakariae , Heckmann, Olivier , Richter, Christine M C , Cacho, Cephise , Spezzani, Carlo , Bresteau, David , Hergott, Jean-Francois , D'Oliveira, Pascal , Tcherbakoff, Olivier , Ruchon, Thierry , Minár, Jan , Hricovini, Karol
Spin, time, and angle resolved photoemission spectroscopy on WTe2

We combined a spin resolved photoemission spectrometer with a high-harmonic generation (HHG) laser source in order to perform spin, time, and angle resolved photoemission spectroscopy (STARPES) experiments on the transition metal dichalcogenide bulk WTe2, a possible Weyl type-II semimetal. Measurement...

Krempaský,, Juraj , Fanciulli, Mauro , Nicolai, Laurent Christophe , Minár, Jan , Volfová, Henrieta , Caha, Ondřej , Volobuev, Valentine V. , Sánchez-Barriga, Jaime , Gmitra, Martin , Yaji, Koichiro , Kuroda, Kenta , Shin, Shik , Komori, Fumio , Springholz, Gunther , Dil, J. Hugo
Fully spin-polarized bulk states in ferroelectric GeTe

By measuring the spin polarization of GeTe films as a function of light polarization we observed that the bulk states are fully spin polarized in the initial state, in strong contrast with observations for other systems with a strong spin-orbit interaction and the surface deri...

Serir, N. , Ckiker, F. , Khachai, Houari , Bouhemadou, Abdelmadjid , Khan, Saleem Ayaz , Ouahrani, Tarik , Azam, Sikander , Naqib, S. H. , Singh, Ajaya Kumar , Khenata, Rabah
Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation

The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient approximatio...

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 ...

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 49