Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5

The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary m...

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Published innpj computational materials Vol. 7; no. 1; pp. 1 - 14
Main Authors Windgätter, Lukas, Rösner, Malte, Mazza, Giacomo, Hübener, Hannes, Georges, Antoine, Millis, Andrew J., Latini, Simone, Rubio, Angel
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 20.12.2021
Nature Publishing Group
Springer Nature
Nature Portfolio
Subjects
639/301/1034/1038
639/301/119/2795
639/301/119/995
639/766/119/1000
Broken symmetry
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Crystal structure
Crystals
First principles
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Phase transitions
Physics
Stability analysis
Theoretical
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ISSN2057-3960
2057-3960
DOI10.1038/s41524-021-00675-6

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Abstract The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary material Ta 2 NiS 5 does not show any experimental hints of an excitonic insulating phase. We present a microscopic investigation of the electronic and phononic effects involved in the structural phase transition in Ta 2 NiSe 5 and Ta 2 NiS 5 using extensive first-principles calculations. In both materials the crystal symmetries are broken by phonon instabilities, which in turn lead to changes in the electronic bandstructure also observed in the experiment. A total energy landscape analysis shows no tendency towards a purely electronic instability and we find that a sizeable lattice distortion is needed to open a bandgap. We conclude that an excitonic instability is not needed to explain the phase transition in both Ta 2 NiSe 5 and Ta 2 NiS 5 .
AbstractList Abstract The structural phase transition in Ta2NiSe5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary material Ta2NiS5 does not show any experimental hints of an excitonic insulating phase. We present a microscopic investigation of the electronic and phononic effects involved in the structural phase transition in Ta2NiSe5 and Ta2NiS5 using extensive first-principles calculations. In both materials the crystal symmetries are broken by phonon instabilities, which in turn lead to changes in the electronic bandstructure also observed in the experiment. A total energy landscape analysis shows no tendency towards a purely electronic instability and we find that a sizeable lattice distortion is needed to open a bandgap. We conclude that an excitonic instability is not needed to explain the phase transition in both Ta2NiSe5 and Ta2NiS5.
The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary material Ta 2 NiS 5 does not show any experimental hints of an excitonic insulating phase. We present a microscopic investigation of the electronic and phononic effects involved in the structural phase transition in Ta 2 NiSe 5 and Ta 2 NiS 5 using extensive first-principles calculations. In both materials the crystal symmetries are broken by phonon instabilities, which in turn lead to changes in the electronic bandstructure also observed in the experiment. A total energy landscape analysis shows no tendency towards a purely electronic instability and we find that a sizeable lattice distortion is needed to open a bandgap. We conclude that an excitonic instability is not needed to explain the phase transition in both Ta 2 NiSe 5 and Ta 2 NiS 5 .
The structural phase transition in Ta2NiSe5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary material Ta2NiS5 does not show any experimental hints of an excitonic insulating phase. We present a microscopic investigation of the electronic and phononic effects involved in the structural phase transition in Ta2NiSe5 and Ta2NiS5 using extensive first-principles calculations. In both materials the crystal symmetries are broken by phonon instabilities, which in turn lead to changes in the electronic bandstructure also observed in the experiment. A total energy landscape analysis shows no tendency towards a purely electronic instability and we find that a sizeable lattice distortion is needed to open a bandgap. We conclude that an excitonic instability is not needed to explain the phase transition in both Ta2NiSe5 and Ta2NiS5.
The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic instabilities on crystal symmetry breaking has yet to be disentangled. Meanwhile, the phase transition in its complementary material Ta 2 NiS 5 does not show any experimental hints of an excitonic insulating phase. We present a microscopic investigation of the electronic and phononic effects involved in the structural phase transition in Ta 2 NiSe 5 and Ta 2 NiS 5 using extensive first-principles calculations. In both materials the crystal symmetries are broken by phonon instabilities, which in turn lead to changes in the electronic bandstructure also observed in the experiment. A total energy landscape analysis shows no tendency towards a purely electronic instability and we find that a sizeable lattice distortion is needed to open a bandgap. We conclude that an excitonic instability is not needed to explain the phase transition in both Ta 2 NiSe 5 and Ta 2 NiS 5 .
ArticleNumber 210
Author Georges, Antoine
Windgätter, Lukas
Mazza, Giacomo
Millis, Andrew J.
Latini, Simone
Rubio, Angel
Rösner, Malte
Hübener, Hannes
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Snippet The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural...
The structural phase transition in Ta2NiSe5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural...
The structural phase transition in Ta 2 NiSe 5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural...
Abstract The structural phase transition in Ta2NiSe5 has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of...
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SubjectTerms 639/301/1034/1038
639/301/119/2795
639/301/119/995
639/766/119/1000
Broken symmetry
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Crystal structure
Crystals
First principles
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Phase transitions
Physics
Stability analysis
Theoretical
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Title Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5
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