Electronic structures of semiconducting FeGa3, RuGa3, OsGa3, and RuIn3 with the CoGa3- or the FeGa3-type structure

Imai, Yoji; Watanabe, Akio

doi:10.1016/j.intermet.2005.10.013

Cited by 52 publications

(64 citation statements)

References 11 publications

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“…More recently, Arita et al have determined the bandgap to be 0.4 eV using a combination of photoelectron spectroscopy (PES) and inverse photoelectron spectroscopy (IPES) experiments 13 . First-principles based electronic structure calculations with local density approximation (LDA) predict its bandgap to be around 0.3-0.5 eV 8,14 , which is in good agreement with the experimental values.…”

Section: Introductionsupporting

confidence: 72%

“…Among the transition metal based intermetallics, FeGa 3 is one of the most studied systems due to its potential application as a thermoelectric material and also from a fundamental point of view. Theoritical studies on FeGa 3 , and its d 6 -III analogs like RuGa 3 , OsGa 3 and RuIn 3 systems have been reported and they all stabilize in the P4 2 /mnm structure with a bandgap of 0.50 eV, 0.26 eV, 0.68 eV and 0.30 eV respectively 8 . In all these systems, the origin of bandgap has been attributed to the hybridization between the d orbitals of the transition element and the p orbital of the group III element.…”

Section: Introductionmentioning

confidence: 99%

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Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system

Mondal

Kamal

Banik

et al. 2016

Journal of Applied Physics

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FeGa3 is a well known d-p hybridization induced intermetallic bandgap semiconductor. In this work, we present the experimental and theoretical results on the effect of Al substitution in FeGa3, obtained by x-ray diffraction (XRD), temperature dependent resistance measurement, room temperature Mossbauer measurements and density functional theory based electronic structure calculations. It is observed that upto x = 0.178 in Fe(AlxGa1−x)3, which is the maximum range studied in this work, Al substitution reduces the lattice parameters a and c preserving the parent tetragonal P42/mnm crystal structure of FeGa3. The bandgap of Fe(AlxGa1−x)3 for x = 0.178 is reduced by ≈ 24% as compared to FeGa3. Rietveld refinement of the XRD data shows that the Al atoms replace Ga atoms located at the 8j sites in FeGa3. A comparison of the trends of the lattice parameters and energy bandgap observed in the calculations and the experiments also confirms that Al primarily replaces the Ga atoms in the 8j site.

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Section: Introductionsupporting

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system

Mondal

Kamal

Banik

et al. 2016

Journal of Applied Physics

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“…The temperature dependencies of the resistivity from 20 to 45 K for FeGa 3 3 and RuGa 3 , respectively. These activation gaps are more than one order of magnitude smaller than the band gaps for both compounds [31,40,41]. Finally, at the lowest temperatures (I), the resistivities of both FeGa 3 and RuGa 3 vary as…”

Section: A Fegamentioning

confidence: 88%

“…Early reports on FeGa 3 classify the compound as a diamagnetic semiconductor with a narrow gap of 0.4-0.5 eV [31,32,[39][40][41][42]. The magnetic susceptibility increases strongly at temperatures above ∼500 K [39], suggestive of an approaching crossover to a paramagnetic metallic state.…”

Section: Introductionmentioning

confidence: 99%

Electronic correlations inFeGa3and the effect of hole doping on its magnetic properties

et al. 2014

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We investigate signatures of electronic correlations in the narrow-gap semiconductor FeGa 3 by means of electrical resistivity and thermodynamic measurements performed on single crystals of FeGa 3 , Fe 1−x Mn x Ga 3 , and FeGa 3−y Zn y , complemented by a study of the 4d analog material RuGa 3 . We find that the inclusion of sizable amounts of Mn and Zn dopants into FeGa 3 does not induce an insulator-to-metal transition. Our study indicates that both substitution of Zn onto the Ga site and replacement of Fe by Mn introduces states into the semiconducting gap that remain localized even at highest doping levels. Most importantly, using neutron powder diffraction measurements, we establish that FeGa 3 orders magnetically above room temperature in a complex structure, which is almost unaffected by the doping with Mn and Zn. Using realistic many-body calculations within the framework of dynamical mean field theory (DMFT), we argue that while the iron atoms in FeGa 3 are dominantly in an S = 1 state, there are strong charge and spin fluctuations on short-time scales, which are independent of temperature. Further, the low magnitude of local contributions to the spin susceptibility advocates an itinerant mechanism for the spin response in FeGa 3 . Our joint experimental and theoretical investigations classify FeGa 3 as a correlated band insulator with only small dynamical correlation effects, in which nonlocal exchange interactions are responsible for the spin gap of 0.4 eV and the antiferromagnetic order. We show that hole doping of FeGa 3 leads, within DMFT, to a notable strengthening of many-body renormalizations.

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“…Представителя-ми указанной группы материалов являются бинарные соединения FeGa 3 и RuGa 3 , обладающие тетрагональ-ной кристаллической структурой типа FeGa 3 (простран-ственная группа симметрии P4 2 /mnm). Температурные зависимости электронных и магнитных свойств этих соединений носят ярко выраженный полупроводниковый характер [1][2][3][4][5][6][7], а рассчитанные плотности электронных состояний показывают наличие энергетических щелей размером в десятые доли электронвольта [1,5,[8][9][10][11]. Формирование таких щелей на уровне Ферми связыва-ется с особенностями гибридизации протяженных s−p зон Ga и узких d зон Fe (Ru) в энергетических спектрах данных материалов, а разброс в оценках их ширины находится в пределах 0.3−0.6 eV.…”

Section: Introductionunclassified

Исследование структуры электронных состояний соединений FeGa-=SUB=-3-=/SUB=- и RuGa-=SUB=-3-=/SUB=- методом оптической спектроскопии

Князев¹,

Кузьмин²

2017

Физика Твердого Тела

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Проведены исследования оптических свойств интерметаллических соединений FeGa3 и RuGa3 в интервале длин волн 0.22-14 mum. Спектры межзонного поглощения света интерпретируются на основе сравнительного анализа рассчитанных и экспериментальных дисперсионных зависимостей оптической проводимости. Экспериментальные данные подтверждают существование в плотностях состояний данных материалов энергетических щелей на уровне Ферми шириной ~0.6 eV, что ранее предсказывалось в зонных расчетах. Работа выполнена в рамках государственного задания ФАНО России (тема "Электрон", N 01201463326) при частичной поддержке РФФИ (проект N 17-52-45056). DOI: 10.21883/FTT.2017.11.45065.138

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Electronic structures of semiconducting FeGa3, RuGa3, OsGa3, and RuIn3 with the CoGa3- or the FeGa3-type structure

Cited by 52 publications

References 11 publications

Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system

Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system

Electronic correlations inFeGa3and the effect of hole doping on its magnetic properties

Исследование структуры электронных состояний соединений FeGa-=SUB=-3-=/SUB=- и RuGa-=SUB=-3-=/SUB=- методом оптической спектроскопии

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Electronic structures of semiconducting FeGa3, RuGa3, OsGa3, and RuIn3 with the CoGa3- or the FeGa3-type structure

Cited by 52 publications

References 11 publications

Structural and electronic properties of Fe(AlxGa1–x)3 system

Structural and electronic properties of Fe(AlxGa1–x)3 system

Electronic correlations inFeGa3and the effect of hole doping on its magnetic properties

Исследование структуры электронных состояний соединений FeGa-=SUB=-3-=/SUB=- и RuGa-=SUB=-3-=/SUB=- методом оптической спектроскопии

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Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system

Structural and electronic properties of Fe(Al_xGa_1–_x)₃ system