Article
Chemistry, Physical
Payal Saha, Bhargab Kakati, Purbajyoti Bhagowati, Munima B. Sahariah
Summary: This study investigates the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of Mn1.5PtSn compound using density functional theory. Regardless of SOC, ferrimagnetic configuration is found to be more stable at the ground state compared to ferromagnetic and antiferromagnetic configurations. The SOC affects the ground state energy of the compounds, and various analysis methods provide insights into the magnetic and electronic properties of the system. The stable ferrimagnetic configuration shows high spin polarization and low magnetocrystalline anisotropy energy, making it suitable for spin-transfer-torque-based device applications like magnetic recording heads.
Article
Materials Science, Multidisciplinary
Oksana N. Draganyuk, Vyacheslav S. Zhandun, Natalia G. Zamkova
Summary: First-principles calculations were used to study the structural, electronic, and magnetic properties of full-Heusler compounds Fe2MnSi and Mn2FeSi, revealing their half-metallic properties and sensitivity to local environments. The behaviors of the compounds under pressure were also analyzed, showing a transition from regular to inverse structure at negative pressure.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Physical
Alessandro Difalco, Gabriele Barrera, Mauro Palumbo, Alberto Castellero, Marcello Baricco, Paola Maria Tiberto, Paolo Allia
Summary: This study investigates the magnetic and electronic properties of Co2ZrSn and Co2HfSn Heusler alloys through a combination of experimental and ab-initio investigations. The experimental results indicate that both alloys exhibit different ferromagnetic properties at different temperatures, transitioning from localized ferromagnetism to weak itinerant ferromagnetism. Ab-initio calculations show the presence of a half-metallic band gap in both compounds. The magnetic moments and band gap width are found to depend on the cell parameters.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Applied
Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukerjee, Ekta Jain
Summary: In this study, the properties of the novel d(0) half-Heusler alloy CsBaC were investigated using first-principles calculations. It was found that the alloy is energetically stable and exhibits half-metallic ferromagnetism. The calculated band gaps and half-metallic gaps suggest potential applications in spintronics and solar cells.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Chemistry, Physical
A. Abada, N. Marbouh, A. Bentayeb
Summary: The new d0 half Heusler alloys XSrB (X = Be, Mg) were investigated using first-principles calculations based on density functional theory (DFT). Both BeSrB and MgSrB were found to be energetically stable, ductile, half-metallic ferromagnets with total magnetic moment of 1.000 mu(B) per formula unit. The compounds showed robust half-metallicity over a wide range of lattice constants, making them promising potential candidates for various applications.
Article
Chemistry, Physical
Neda Nazemi, Farzad Ahmadian, Arash Boochani
Summary: First principles and density functional theory calculations were used to investigate the structural, electronic, and magnetic properties of Heusler compounds O2BaX (X = Na, K, Rb, and Cs) using the FPLAPW method. The results revealed that the ground state of these compounds exhibited an AlCu2Mn-type structure in the ferromagnetic state. The compounds were predicted to be ferromagnetic half-metals in both AlCu2Mn-type and CuHg2Ti-type phases. The study also examined the origin of their half-metallic behavior using electronic density of states (DOSs).
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Materials Science, Multidisciplinary
Zohra Bahnes, Mohammed El Amine Monir, Ibtisam. F. Al-Maaitah, Amel Laref, Abdelkarim Bendoukha Reguig, Hadj Baltach, Djazia Nasri
Summary: In this study, the structural, electronic, and magnetic properties of new quaternary Heusler alloys CoX'YP were investigated using the density functional theory (DFT) and full-potential linearised augmented plane waves with local orbitals (FP-LAPW + lo) method. The results show that these alloys have structural stability in the Y-type structure and magnetic stability in the ferromagnetic phase. They exhibit complete half-metallic character in terms of electronic properties, and their magnetic properties obey the Slater-Pauling rule.
PHILOSOPHICAL MAGAZINE
(2023)
Article
Chemistry, Physical
Gao Wang, Chunrong Li, Jindi Feng, Zhenhua Zhang, Xiaojuan Yuan, Yong Liu, Shupeng Song, Jing Liu, Dengjing Wang, Zhihong Lu, Rui Xiong
Summary: The study shows that the partial substitution of Mn or Fe for Co atoms can suppress the formation of Co-Cr antisite defect, leading to better tolerance for atomic disorder in CoMnCrAl or CoFeCrAl. Additionally, CoMnCrAl exhibits a negative temperature coefficient of resistance in the range of 10-273 K. These quaternary alloys have low magnetization, decently high Curie temperature, and robust half metallicity, making them promising for spintronic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
M. Salaheldeen, A. Garcia-Gomez, P. Corte-Leon, M. Ipatov, V Zhukova, J. Gonzalez, A. Zhukov
Summary: In this study, Co2FeSi Heusler alloy glass-covered microwires were successfully fabricated and their magnetic properties were investigated. The annealing conditions were found to have a strong influence on the magnetic behavior of the samples. Anomalous magnetic behavior was observed in the annealed samples, and the structural properties were analyzed. These findings are important for the design of devices based on magnetization switching.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
A. Gencer, O. Surucu, D. Usanmaz, R. Khenata, A. Candan, G. Surucu
Summary: This study investigates the structural, electronic, magnetic, mechanic, and dynamic properties of TiVFeZ (Z=Al, Si, Ge) equiatomic quaternary Heusler compounds (EQHCs), revealing their potential as materials for spintronic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Electrical & Electronic
Mohamed Diaf, Haroun Righi, Habib Rached, Djamel Rached, Raouf Beddiaf
Summary: Using ab initio calculations, the authors studied the properties of Ti2PdFeSb2 and Ti2PdRuSb2 alloys. Stable non-magnetic semiconducting phases with indirect bandgaps were predicted. The alloys were found to be both thermodynamically and mechanically stable. The results suggest that both compounds could be potential candidates for thermoelectric applications.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jun-Rui Liu, Xiao-Ping Wei, Wen-Li Chang, Xiaoma Tao
Summary: Using first-principles calculations, the CrLaCoZ (Z = Al, Ga, In, Ge, Sn, Pb) Heusler alloys are predicted to be half-metals. The structural stability of these alloys is analyzed in terms of various factors, and it is found that CrLaCoAl, CrLaCoGa, CrLaCoIn, and CrLaCoSn are easier to synthesize experimentally. The formation of a half-metallic gap is attributed to the hybridization of d-d and p-d orbitals, while the presence of impurities destroys their half-metallicity. Additionally, the effects of spin-orbit coupling on electronic structure and the thermoelectric properties of these alloys are investigated.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
R. Dhakal, S. Nepal, I. Galanakis, R. P. Adhikari, G. C. Kaphle
Summary: This paper investigates the electronic and magnetic properties of FeCr-based quaternary Heusler alloys using Density Functional Theory. Comprehensive studies on different mechanical parameters and phonon dispersion curves establish the thermodynamic, mechanical, and dynamical stability of the compounds. The paper also explores interesting properties such as half-metallicity and spin-gapless semiconducting behavior in the studied compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Dong Fan, Zhihao Wang, Maoye Yin, Hengshuai Li, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Dong Zhang, Zhi Li, Minghui Zhu
Summary: Armchair X-N-4 nanoribbons (X-AN(4)NRs) and zigzag X-N-4 nanoribbons (X-ZN(4)NRs) were studied using first-principles calculations and molecular dynamics simulations. The results showed that the nanoribbons are thermodynamically stable and different transition metals and edge structures have an impact on their electronic structure. Some nanoribbons exhibit half-metallic properties, which have potential applications in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Kemal Ozdogan, Iosif Galanakis
Summary: Ti2CoSi, Ti2MnAl, and Ti2VAs Heusler compounds exhibit different magnetic properties in specific structures, impacting the stability of the lattice structure, and the behaviors of each compound cannot be easily predicted.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Y. Yekta, H. Hadipour, E. Sasioglu, C. Friedrich, S. A. Jafari, S. Bluegel, I Mertig
Summary: The study calculates the strength of the on-site Coulomb interaction in two-dimensional transition-metal halides MX2 and MX3 and finds that most of them are strongly correlated materials. Among them, NiX2 and CrX3 exhibit the highest correlation strength. Based on the calculated values, the tendency of electron spins to order ferromagnetically is discussed.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Multidisciplinary Sciences
M. Raju, A. P. Petrovic, A. Yagil, K. S. Denisov, N. K. Duong, B. Goebel, E. Sasioglu, O. M. Auslaender, I. Mertig, I. V. Rozhansky, C. Panagopoulos
Summary: The topological Hall effect in technologically-relevant thin films is significantly enhanced by chiral spin fluctuations at the interface between isolated and lattice skyrmions, as revealed by variable-temperature magnetotransport and real-space magnetic imaging in Ir/Fe/Co/Pt heterostructures. This power-law enhancement of the topological Hall resistivity highlights the dominant role of skyrmion stability and configuration in determining the magnitude of the effect.
NATURE COMMUNICATIONS
(2021)
Article
Engineering, Electrical & Electronic
Rabin Mahat, K. C. Shambhu, Upama Karki, Sudhir Regmi, Jia Yan Law, Victorino Franco, Iosif Galanakis, Arunava Gupta, Patrick LeClair
Summary: The influence of V substitution for Co on the structural, electronic, magnetic, and mechanical properties of quaternary Heusler alloys Co2-xVxFeSi has been systematically investigated. The results show that the lattice expansion is promoted by V substitution, and the alloys exhibit good magnetic and mechanical properties.
IEEE TRANSACTIONS ON MAGNETICS
(2022)
Article
Chemistry, Physical
Christos S. Garoufalis, Zaiping Zeng, Gabriel Bester, Iosif Galanakis, David Hayrapetyan, Emmanuel Paspalakis, Sotirios Baskoutas
Summary: Quantum dots grown by chemical synthesis methods are unstable and difficult to disperse and preserve. Embedding the quantum dots in a matrix material can improve stability, but the influence of the dielectric confinement caused by the matrix environment on the exciton energy and exciton binding energy requires further investigation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Mohamed Amine Wahada, Ersoy Sasioglu, Wolfgang Hoppe, Xilin Zhou, Hakan Deniz, Reza Rouzegar, Tobias Kampfrath, Ingrid Mertig, Stuart S. P. Parkin, Georg Woltersdorf
Summary: Ferromagnet/heavy metal bilayers are important for spintronic devices, where the magnetization of the ferromagnet can be controlled by spin currents generated in the heavy metal. This study demonstrates that the spin current transmission at the ferromagnet/heavy metal interface is only partial when using Ta as the heavy metal, while this effect is absent when Pt is used. This is attributed to magnetic moment reduction caused by 3d-5d hybridization effects. However, this effect can be avoided by using atomically thin interlayers. The study suggests that this is a general effect and occurs for all 5d metals with less than half-filled 5d shell.
Article
Materials Science, Multidisciplinary
R. Mahat, U. Karki, K. C. Shambhu, J. Y. Law, V Franco, I Galanakis, A. Gupta, P. LeClair
Summary: This study reports an experimental and computational investigation of the structural, magnetic, and mechanical properties of quaternary Heusler alloys. The results show that the alloys have single phase microstructures, exhibit half-metallic ferromagnetism, and have high Curie temperatures and hardness values. These properties suggest great potential for spintronic applications.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
T. Aull, E. Sasioglu, N. F. Hinsche, I. Mertig
Summary: Magnetic tunnel junctions (MTJs) have attracted research attention as potential materials for memory and logic devices. While the use of half-metallic magnets (HMMs) as electrode materials has been explored, current rectification has been lacking. Recent experiments have shown that current rectification can be achieved by using thin-layer semiconductors. In this study, first-principles calculations demonstrate that MTJs based on thin-layer semiconductors and HMMs exhibit high on:off ratios, limited by the spin gap of the materials. Additionally, the diode effect of the MTJs can be dynamically configured based on the relative magnetization direction, resulting in an inverse tunnel-magnetoresistance effect. These MTJs offer nonvolatility, reconfigurable diode functionality, tunable rectification voltage window, and high Curie temperature, making them highly promising for room-temperature spintronic applications.
PHYSICAL REVIEW APPLIED
(2022)
Article
Materials Science, Multidisciplinary
M. Tas, E. Sasioglu, S. Bluegel, I Mertig, I Galanakis
Summary: In Mn-based full Heusler compounds, the Z element significantly reduces the strength of the Hubbard U parameter for Mn 3d electrons, while the effect on the U parameter of Ni, Cu, or Pd valence d electrons is relatively small. The U values for all transition-metal atoms decrease with increasing sp electron numbers in the In-Sn-Sb-Te sequence. Despite having well-defined local magnetic moments, Mn-based full Heusler alloys belong to the category of weakly correlated materials.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
S. Nepal, R. Dhakal, I. Galanakis, S. M. Winter, R. P. Adhikari, G. C. Kaphle
Summary: The stable structure of Heusler compounds and their various properties have been investigated in this paper using the density functional theory. Different structures and their electronic, magnetic, and mechanical properties have been studied, leading to the identification of compounds with diverse electronic and magnetic behaviors.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Condensed Matter
N. Ghermoul, A. Benmakhlouf, F. Faid, Y. Bourourou, A. Bouhemadou, K. Fakhreddine, S. Maabed, M. Bouchenafa, A. Bentabet, I. Galanakis
Summary: In this study, first-principles calculations were performed to investigate the properties of ternary layered compounds NaMnZ2 (Z = S, Se, Te). It was found that these compounds exhibit half-metallicity and show potential for spintronic applications.
COMPUTATIONAL CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Emel Gurbuz, Sukanya Ghosh, Ersoy Sasioglu, Iosif Galanakis, Ingrid Mertig, Biplab Sanyal
Summary: In this study, we investigate the interface properties of half-Heusler heterojunctions based on FeVSb, CoTiSb, CoVSn, and NiTiSn compounds using first-principles calculations. Our results show that several of these heterojunction interfaces exhibit both metallic and magnetic properties, accompanied by the formation of two-dimensional electron gas or hole gas at the interface. We propose a modified Slater-Pauling rule for magnetic interfaces with halfmetallicity, similar to the one for bulk half-metallic half-Heusler compounds.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Ersoy Sasioglu, Ingrid Mertig
Summary: A semiconductor-free NDR tunnel diode concept is proposed, which can achieve ultrahigh peak-to-valley current ratio by using cold metal electrodes and thin tunnel barriers. The electronic band structure of the cold metal electrodes determines the current-voltage characteristics and PVCR value of the tunnel diode.
ACS APPLIED NANO MATERIALS
(2023)
Article
Physics, Multidisciplinary
T. Aull, I. Maznichenko, S. Ostanin, E. Sasioglu, I. Mertig
Summary: Strong spin-orbit coupling in noncentrosymmetric materials and interfaces leads to remarkable physical phenomena, providing a promising basis for nonvolatile spintronic devices. Through simulations, it is shown that the electronic properties of ultrathin platinum and palladium layers on ferroelectric films change with increasing layer thickness and polarization reversal.
PHYSICAL REVIEW RESEARCH
(2021)