Ultrafast signatures of magnetic inhomogeneity in Pd_1−xFe_x (x ≤ 0.08) epitaxial thin films

• Andrey V. Petrov,
• Sergey I. Nikitin,
• Lenar R. Tagirov,
• Amir I. Gumarov,
• Igor V. Yanilkin and
• Roman V. Yusupov

Beilstein J. Nanotechnol. 2022, 13, 836–844, doi:10.3762/bjnano.13.74

• of order-of-magnitude estimation we define the spin-diffusion velocity vs as from which Modern band-structure calculations [48][49] show that more than 95% of the electron density of states at the Fermi energy comes from the itinerant 4d electrons. The Fermi velocity of 3d electrons in iron-group

Free and partially encapsulated manganese ferrite nanoparticles in multiwall carbon nanotubes

• Saja Al-Khabouri,
• Salim Al-Harthi,
• Toru Maekawa,
• Mohamed E. Elzain,
• Ashraf Al-Hinai,
• Ahmed D. Al-Rawas,
• Abbsher M. Gismelseed,
• Ali A. Yousif and
• Myo Tay Zar Myint

Beilstein J. Nanotechnol. 2020, 11, 1891–1904, doi:10.3762/bjnano.11.170

• , experimentally, bulk MnFe2O4 is known to have semiconductor properties [18]. The spectrum shown in Figure 1e contains a main peak at approx. 5.4 eV and weaker peaks at approx. 9.7 eV and 12.1 eV. By comparing the spectrum with the band structure calculations, the first peak (indicated by an arrow in the spectrum

Two-dimensional semiconductors pave the way towards dopant-based quantum computing

• José Carlos Abadillo-Uriel,
• Belita Koiller and
• María José Calderón

Beilstein J. Nanotechnol. 2018, 9, 2668–2673, doi:10.3762/bjnano.9.249

• , defining the respective Bohr radii are a3D = a* while a2D = a*/2. The values of the effective units depend on meff and ε: Ry* = 13.6meff/ε2 eV and a* = 0.529ε/meff Å. The gap and the effective masses of different semiconducting 2D materials have been estimated from band-structure calculations [19][28

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications

• Sri Kasi Matta,
• Chunmei Zhang,
• Yalong Jiao,
• Anthony O'Mullane and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1247–1253, doi:10.3762/bjnano.9.116

• ]. However, they did not report the band structure or the band gap values of these materials. Later, Wu et al. performed theoretical studies on silicon and germanium arsenides [9] to predict and reaffirm that m-SiAs/GeAs and o-SiAs2/GeAs2 are indeed semiconductors. The studies were based on band-structure

• calculations and are in agreement with experimental observations. A recently reported computational study on 2D GeAs2 was performed to investigate its thermal conductivity and its suitability for thermoelectric applications [10]. In order to further study GeAs2 and to compare it with a similar material from

Theoretical study of strain-dependent optical absorption in a doped self-assembled InAs/InGaAs/GaAs/AlGaAs quantum dot

• Tarek A. Ameen,
• Hesameddin Ilatikhameneh,
• Archana Tankasala,
• Yuling Hsueh,
• James Charles,
• Jim Fonseca,
• Michael Povolotskyi,
• Jun Oh Kim,
• Sanjay Krishna,
• Monica S. Allen,
• Jeffery W. Allen,
• Rajib Rahman and
• Gerhard Klimeck

Beilstein J. Nanotechnol. 2018, 9, 1075–1084, doi:10.3762/bjnano.9.99

• crucial in the design and prediction of the device behavior. Therefore, this study aims to fill the gaps in current absorption models, namely the atomistic strain and band structure calculations that are needed for accurate description of the bound states. Moreover, doped devices require evaluation of

• with a thickness of 2 nm. The rest of the structure is made of Al0.07Ga0.93As. The dimensions of the simulated QD systems are 60 nm × 60 nm × 60 nm. The strain simulation contains around ten million atoms and the atomistic grid is as shown in Figure 2. The band structure calculations do not need all of

• atoms to be included in the simulation, since bound states decay exponentially outside the quantum dot. The band structure calculations are performed using a 40 nm × 40 nm × 20 nm box surrounding the quantum dot. This box contains only 1.5 million atoms. Well-defined and well-calibrated tight-binding

An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

• Sahar Pakdel,
• Mahdi Pourfath and
• J. J. Palacios

Beilstein J. Nanotechnol. 2018, 9, 1015–1023, doi:10.3762/bjnano.9.94

• . 10.3762/bjnano.9.94 Abstract We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis

• most band structure calculations and increases the computational effort, significantly. However, as we will show in the next section, for the calculation of SOC, the exact behavior of the wave functions near the core is required. Evaluation of SOC matrix elements The output Hamiltonian and overlap

• makes even pseudopotential basis sets (without nodal structure) suitable for band structure calculations where SOC plays an important role. Results and Discussion: Elemental topological Materials, Sb and Bi 2D Crystals Antimonene Antimonene, a term generically used for Sb(111) in 2D form, has been

Electronic structure, transport, and collective effects in molecular layered systems

• Torsten Hahn,
• Tim Ludwig,
• Carsten Timm and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 2094–2105, doi:10.3762/bjnano.8.209

• energies of the N-electron systems. The DOS Dασ(ξ) of the tip and the substrate are standard quantities obtained from band-structure calculations. The calculation of the tunneling amplitudes tανσ is our main concern. We start by considering the molecule–substrate interface. The approach uses DFT to

Charge transfer from and to manganese phthalocyanine: bulk materials and interfaces

• Florian Rückerl,
• Daniel Waas,
• Bernd Büchner,
• Martin Knupfer,
• Dietrich R. T. Zahn,
• Francisc Haidu,
• Torsten Hahn and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 1601–1615, doi:10.3762/bjnano.8.160

• -structure calculations since half-filled bands are present. Molecular crystals usually have energy bands with small band widths, which is a direct consequence of the rather small interaction between the molecules in the material. Furthermore, the bandwidth often is similar to the Coulomb repulsion of two

• a clear energy gap, i.e., none of the KxMnPc phases is metallic. This, in general, resembles the situation in many molecular crystals doped with alkali metals, where it was observed that the doping did not result in a metallic ground state although metallicity would be expected on the basis of band

Electronic and electrochemical doping of graphene by surface adsorbates

• Hugo Pinto and
• Alexander Markevich

Beilstein J. Nanotechnol. 2014, 5, 1842–1848, doi:10.3762/bjnano.5.195

• experimental results, DFT calculations have shown that K atoms act as electron donors [25][26][27][28]. Electronic band structure calculations show that adsorption of a K atom on graphene results in the shift of the Fermi level above the Dirac point, indicating the n-type doping of graphene, Figure 3a

Structural and thermoelectric properties of TMGa₃ (TM = Fe, Co) thin films

• Sebastian Schnurr,
• Ulf Wiedwald,
• Paul Ziemann,
• Valeriy Y. Verchenko and
• Andrei V. Shevelkov

Beilstein J. Nanotechnol. 2013, 4, 461–466, doi:10.3762/bjnano.4.54

• leading to metallic and non-magnetic properties for CoGa3. Thus, the composition of the solid solution x was found to be a tool to control the number of electronic states at the Fermi level N(EF) when the variation of N(EF) for different x was established from the results of band structure calculations

Synthesis and thermoelectric properties of Re₃As_6.6In_0.4 with Ir₃Ge₇ crystal structure

• Valeriy Y. Verchenko,
• Anton S. Vasiliev,
• Alexander A. Tsirlin,
• Vladimir A. Kulbachinskii,
• Vladimir G. Kytin and
• Andrei V. Shevelkov

Beilstein J. Nanotechnol. 2013, 4, 446–452, doi:10.3762/bjnano.4.52

• . Keywords: band-structure calculations; energy conversion; Ir3Ge7 type; solid solution; thermoelectric material; Introduction Thermoelectric materials with good efficiency are highly awaited by modern power engineering. Utilizing either the Seebeck or Peltier effects, it is possible to produce electricity

• adopt 55 e− per f.u. and should be semiconductors according to the band structure calculations. Their doped analogues, Mo3Sb5.4Te1.6 and Re3As6.4Ge0.6, display minor deviation from 55 e− per formula. They behave as heavily doped semiconductors and possess the ZT values of 0.8 at 1050 K and 0.3 at 700 K

• crystal structure. The indium for arsenic substitution occurs exclusively on the 12d site, thus keeping intact the As–As dumbbells with dAs–As = 2.538(5) Å. While Re3As7 shows a Pauli paramagnetic contribution to the magnetic susceptibility in line with the results of band-structure calculations, the S1

Electronic and transport properties of kinked graphene

• Jesper Toft Rasmussen,
• Tue Gunst,
• Peter Bøggild,
• Antti-Pekka Jauho and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2013, 4, 103–110, doi:10.3762/bjnano.4.12

• barriers and periodic kink structures in order to examine resonant tunnelling phenomena and band gap formation. Two kinks Band-structure calculations show that periodic nanoscale rippling of the graphene is not sufficient to create a band gap [24] due to the low scattering by the elastic deformation [17

Ultrafine metallic Fe nanoparticles: synthesis, structure and magnetism

• Olivier Margeat,
• Marc Respaud,
• Catherine Amiens,
• Pierre Lecante and
• Bruno Chaudret

Beilstein J. Nanotechnol. 2010, 1, 108–118, doi:10.3762/bjnano.1.13

• ferromagnetic metals [1][2][3][4]. More surprisingly, the study of small Rh NPs revealed a paramagnetic to ferromagnetic phase transition induced by size reduction for clusters containing less than 40 atoms [5]. Band structure calculations have investigated the role of size reduction and demonstrated that it

• to the atomic polytetrahedral arrangement, in particular the presence of many non-equivalent Fe sites compared to the conventional α-Fe phase. Band structure calculations on cubic Fe phases show a shell dependent magnetic moment with quite large differences between the core and the surface [7][8][9

• the same order of magnitude. But, the ratio µL/µS is smaller in our case. Band structure calculations are in relative good agreement with our estimations, for both the total magnetic moment and the ratio µL/µS. We believe that the small size of the particles compared to ours and the interactions with