Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir, Showkat H.; Jha, Prakash C.; Islam, Md. Saiful; Banarjee, Amitava; Luo, Wei; Dabhi, Shweta D.; Jha, Prafulla K.; Ahuja, Rajeev

doi:10.1038/srep29309

Cited by 25 publications

(5 citation statements)

References 51 publications

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“…Consequently, a negative Cauchy pressure indicates a brittle behavior due to the directional bonding character (hence more covalent contribution). Frantsevich 37 , 38 and Pugh 39 introduced additional criteria to classify a brittle or ductile behavior, by using the Poisson ratio ( ν ) and the G / B ratio, respectively. A ductile behavior is obtained for ν > 0.26 (Frantsevich criterion) or for G / B < 0.57 (Pugh criterion).…”

Section: Resultsmentioning

confidence: 99%

Ab initio inspired design of ternary boride thin films

Moraes

Riedl

Fuger

et al. 2018

Sci Rep

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The demand to discover new materials is scientifically as well as industrially a continuously present topic, covering all different fields of application. The recent scientific work on thin film materials has shown, that especially for nitride-based protective coatings, computationally-driven understanding and modelling serves as a reliable trend-giver and can be used for target-oriented experiments. In this study, semi-automated density functional theory (DFT) calculations were used, to sweep across transition metal diborides in order to characterize their structure, phase stability and mechanical properties. We show that early transition metal diborides (TiB2, VB2, etc.) tend to be chemically more stable in the AlB2 structure type, whereas late transition metal diborides (WB2, ReB2, etc.) are preferably stabilized in the W2B5−x structure type. Closely related, we could prove that point defects such as vacancies significantly influence the phase stability and even can reverse the preference for the AlB2 or W2B5−x structure. Furthermore, investigations on the brittle-ductile behavior of the various diborides reveal, that the metastable structures are more ductile than their stable counterparts (WB2, TcB2, etc.). To design thin film materials, e.g. ternary or layered systems, this study is important for application oriented coating development to focus experimental studies on the most perspective systems.

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Section: Resultsmentioning

confidence: 99%

Ab initio inspired design of ternary boride thin films

Moraes

Riedl

Fuger

et al. 2018

Sci Rep

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“…The electronic, structural, mechanical and thermal properties of lutetium monopnictides (LuX: X = N, P, As, Sb, Bi) have been studied by different groups since 2010 [24][25][26][27][28]. However, not much significant experimental or theoretical works exist on the transport and topological properties of Lu-monopnictides.…”

Section: Introductionmentioning

confidence: 99%

Comparative study of the compensated semi-metals LaBi and LuBi: a first-principles approach

Dey

2018

J. Phys.: Condens. Matter

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We have investigated the electronic structures of LaBi and LuBi, employing the full-potential all electron method as implemented in Wien2k. Using this, we have studied in detail both the bulk and the surface states of these materials. From our band structure calculations we find that LuBi, like LaBi, is a compensated semi-metal with almost equal and sizable electron and hole pockets. In analogy with experimental evidence in LaBi, we thus predict that LuBi will also be a candidate for extremely large magneto-resistance (XMR), which should be of immense technological interest. Our calculations reveal that LaBi, despite being gapless in the bulk spectrum, displays the characteristic features of a [Formula: see text] topological semi-metal, resulting in gapless Dirac cones on the surface, whereas LuBi only shows avoided band inversion in the bulk and is thus a conventional compensated semi-metal with extremely large magneto-resistance.

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“…Every ferromagnetic half-metal consists of two spin versions, one spin is a semiconductor or insulator, while the other is metallic. The rare earth elements, which have atomic numbers from Z = 57 (Lanthanum, La) to Z = 71 (Lutetium, Lu), the electronic configuration of these elements is like [Xe] 6s 2 4f n , where n is zero for La and 14 for Lu [3,4]. These elements have large orbitals and spin magnetic moments due to their partially filled 4f shells.…”

Section: Introductionmentioning

confidence: 99%

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

Sharma¹,

Abraham²,

Mahato³

et al. 2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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Diluted magnetic semiconductor (DMS) materials have gained a lot of attention in the last decade due to their possible use in spintronics. In this chapter, the effect of transition metal (TM) i.e., Mn and Fe doping on the structural, electronic, magnetic as well as optical properties of pure and doped LuN has been presented from the first principles density functional theory (DFT) calculation with the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) and Tran Blaha modified Becke-Johnson potential (TB-mBJ) as correlation potentials. The predicted Curie temperature is expected to be greater than room temperature in order to better understand the ferromagnetic phase stability, which has also been confirmed through the formation and cohesive energies. The calculated lattice constants for perfect LuN (rock-salt structure) are in good agreement with the experimental values. Interestingly, doping of Mn and Fe on pure LuN displays indirect band gap to a direct band gap with half metallic and metallic character. The detailed analyses combined with density of state calculations support the assignment that the Half-magnetism and magnetism are closely related to the impurity band at the origin of the hybridization of transition states in the Mn-doped LuN. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. The refractive index and dielectric constant show increase in comparison to the pure LuN. According to the Penn’s model, the predicted band gaps and static actual dielectric constants vary. These band gaps are in the near visible and ultraviolet ranges, as well as the Lu0.75TM0.25N (TM = Fe, Mn) materials could be considered possible candidates for the production of optoelectronic, photonic, and spintronic devices in the future.

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Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Cited by 25 publications

References 51 publications

Ab initio inspired design of ternary boride thin films

Ab initio inspired design of ternary boride thin films

Comparative study of the compensated semi-metals LaBi and LuBi: a first-principles approach

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

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