Article
Physics, Condensed Matter
Haiyan Lu, Li Huang
Summary: In this paper, the electronic structures of plutonium borides are investigated using density functional theory combined with single-site dynamical mean-field method. The study reveals the fascinating bonding behavior and orbital dependent correlations of 5f valence electrons in the plutonium borides. The research not only reproduces the correlated topological insulator of PuB6, but also predicts the metallicity in PuB x (x = 1, 2, 12). The understanding of the electronic structure and crystal structure stability of plutonium borides is important for exploring novel 5f electron states and ongoing experimental studies.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Ru-song Li, Jin-tao Wang, Fei Wang, Zhi-yong Liu, Yuan-ming Wang, Ze-lin Cao, Zheng Xie
Summary: The electronic properties of curium trichloride (CmCl3) were studied using single-particle approximations and a many-body approach. The results suggest that CmCl3 is in the orbital-selective localized state, with weak electron hybridization and localized conducting state. The quasiparticle band structure was also predicted.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
H. Pfau, M. Yi, M. Hashimoto, T. Chen, P-C Dai, Z-X Shen, S-K Mo, D. Lu
Summary: The study investigates the influence of electronic nematicity on quasiparticle coherence in detwinned FeSe using ARPES, finding an anisotropy between dxz and dyz orbitals and a more coherent dxz orbital compared to the dyz orbital. This observation contrasts with earlier predictions and underscores the importance of electronic correlations in describing nematicity.
Article
Physics, Multidisciplinary
Yanting Li, Bixia Gao, Qiyu Wang, Juan Zhang, Qiaoni Chen
Summary: The competition between the RKKY interaction and the Kondo effect in heavy fermion materials was studied, revealing that the onsite Coulomb repulsion between localized electrons and conduction electrons plays a significant role in the physical phenomena. By investigating the extended periodic Anderson model under symmetric conditions at half filling, different phases and phase transitions were found, with a coexistence region between them. As the hybridization strength increases, the Kondo effect becomes stronger, leading to the appearance of the paramagnetic phase between the antiferromagnetic and charge order phases.
CHINESE PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Jiachen Li, Weitao Yang
Summary: This study applies the renormalized singles with the correlation (RSc) Green function in the GW approximation to obtain accurate quasiparticle energies and orbitals. The RSc Green function combines density functional approximation (DFA) with perturbative correlation contributions. The results show that GRScWRSc and GRScW0 significantly reduce starting point dependence and provide accurate predictions for ionization potentials and core-level binding energies.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Applied
V. A. Shestakov, M. M. Korshunov, Yu N. Togushova, O. Dolgov
Summary: The study reveals that with the increase of nonmagnetic disorders, the unconventional s(+/-) state in iron-based superconductors may transform into the s(++) state, and specific signatures of this transition process exist.
SUPERCONDUCTOR SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
M. Mezidi, A. Alekhin, G. D. Gu, D. Colson, S. Houver, M. Cazayous, Y. Gallais, A. Sacuto
Summary: This study tracked the transition from an antiferromagnetic Mott insulator to a superconducting metal in the Bi-2212 cuprate using electronic Raman scattering spectroscopy. The features of the pseudogap phase developing during this transition were interpreted as the blocking of charge carriers by enhanced AFM correlations. The relation between the superconducting gap and transition temperature with AFM correlations suggests their key role in the mechanism of superconductivity.
Article
Chemistry, Physical
E. P. Arevalo-Lopez, P. Romero-Moreno, J. L. Rosas-Huerta, L. Huerta, Claire Minaud, M. L. Marquina, R. Escamilla, M. Romero
Summary: By using X-ray techniques and magnetic measurements, the crystal structure and magnetic properties of Fe-doped Bi2Te3 were studied. Results showed that the introduction of iron leads to a decrease in lattice parameters and changes in the valence band structure, with a weak ferromagnetic behavior observed in the doped samples.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Jincheng Lei, Tianyu Zhu
Summary: We propose a quasiparticle self-consistent GW (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets, and benchmark it on a set of materials. Our results show that QSGW provides a more consistent prediction of spectral properties compared to G(0)W(0) and reduces the dependence on the choice of density functionals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Hisao Kobayashi, Yui Sakaguchi, Hayato Kitagawa, Momoko Oura, Shugo Ikeda, Kentaro Kuga, Shintaro Suzuki, Satoru Nakatsuji, Ryo Masuda, Yasuhiro Kobayashi, Makoto Seto, Yoshitaka Yoda, Kenji Tamasaku, Yashar Komijani, Premala Chandra, Piers Coleman
Summary: Using synchrotron radiation-based Mossbauer spectroscopy, we investigated the charge fluctuations of beta-YbAlB4's strange metal phase and observed the splitting of the absorption peak in the Fermi-liquid regime upon entering the critical regime. This splitting is interpreted as a result of single nuclear transition modulated by nearby electronic valence fluctuations, which are further enhanced by the formation of charged polarons. These critical charge fluctuations may serve as a distinctive signature of strange metals.
Article
Materials Science, Multidisciplinary
Junwon Kim, J. -S. Kang, Chang-Jong Kang, B. I. Min
Summary: We have investigated the origin of negative-thermal-expansion (NTE) in various f-electron systems and found that the valence transition induced by temperature is essential for realizing NTE in mixed-valence systems. We have discussed the contrasting thermal expansion behaviors between different systems and clarified the origin of intriguing thermal expansion behavior of Pu. We have also predicted the possible existence of additional NTE feature in topological-Kondo-insulator candidates in the low-T regime.
Article
Chemistry, Physical
Angela Nigro, Giuseppe Cuono, Pasquale Marra, Antonio Leo, Gaia Grimaldi, Ziyi Liu, Zhenyu Mi, Wei Wu, Guangtong Liu, Carmine Autieri, Jianlin Luo, Canio Noce
Summary: WP is a three-dimensional superconductor with an anisotropic electronic structure. Experimental data indicates a weakly anisotropic superconducting phase.
Article
Materials Science, Multidisciplinary
Tommaso Gorni, Diego Florez-Ablan, Luca de'Medici
Summary: In this study, we calculate the electronic properties of the normal state of uncollapsed LaFe2As2, considering local dynamical correlations. Our results show that LaFe2As2 has a reduced bare bandwidth, which explains the substantial correlations despite its nominal valence d6.5.
Article
Materials Science, Multidisciplinary
Yuyu Wei, Ping Lu, Chenxi Zhu, Kunpeng Zhao, Xiaoyue Lu, Hong Su, Xun Shi, Lidong Chen, Fangfang Xu
Summary: The binary compounds Cu2X (X = S, Se) and their solid solutions exhibit excellent thermoelectric performance but suffer from poor stability due to copper precipitation issues. High density lamellar defects consisting of close-packed S/Se double layers were observed, with atomic copper showing unique characteristics near these defects. These findings provide new insights into the investigation of copper precipitation problems and suggest a potentially important role of these defects in thermoelectric properties.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Inorganic & Nuclear
Mao-Yin Ran, Sheng-Hua Zhou, Wenbo Wei, Bang-Jun Song, Yong-Fang Shi, Xin-Tao Wu, Hua Lin, Qi-Long Zhu
Summary: In this study, two novel chalcohalides CdSnSX2 (X = Cl or Br) with unique two-dimensional neutral layers were successfully synthesized. These chalcohalides exhibit high visible-light-induced photocatalytic activity for rhodamine B degradation, showing a performance approximately 7.0 times higher than that of nitrogen-doped TiO2 under the same experimental conditions.
INORGANIC CHEMISTRY
(2021)
Correction
Multidisciplinary Sciences
Xiaoyu Deng, Katharina M. Stadler, Kristjan Haule, Andreas Weichselbaum, Jan von Delft, Gabriel Kotliar
NATURE COMMUNICATIONS
(2020)
Article
Materials Science, Multidisciplinary
Nathan C. Harms, Heung-Sik Kim, Amanda J. Clune, Kevin A. Smith, Kenneth R. O'Neal, Amanda Haglund, David G. Mandrus, Zhenxian Liu, Kristjan Haule, David Vanderbilt, Janice L. Musfeldt
NPJ QUANTUM MATERIALS
(2020)
Letter
Multidisciplinary Sciences
Xiaoyu Deng, Katharina M. Stadler, Kristjan Haule, Seung-Sup B. Lee, Andreas Weichselbaum, Jan von Delft, Gabriel Kotliar
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Qianheng Du, Lijun Wu, Huibo Cao, Chang-Jong Kang, Christie Nelson, Gheorghe Lucian Pascut, Tiglet Besara, Theo Siegrist, Kristjan Haule, Gabriel Kotliar, Igor Zaliznyak, Yimei Zhu, Cedomir Petrovic
Summary: The study identified atomic defects and nanoprecipitate clusters in iron diantimonide that control the thermoelectric power magnitude and thermal conductivity. The connection between atomic defect anisotropy and colossal thermopower in FeSb2 provides insights for understanding and tailoring giant thermopower in related materials.
NPJ QUANTUM MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Sabine N. Neal, Kenneth R. O'Neal, Amanda Haglund, David G. Mandrus, Hans A. Bechtel, G. Lawrence Carr, Kristjan Haule, David Vanderbilt, Heung-Sik Kim, Janice L. Musfeldt
Summary: Using synchrotron-based near-field infrared spectroscopy and lattice dynamics calculations, the vibrational response of CrPS4 in different thicknesses was investigated. The mode pattern showed a specific space group characteristic with no symmetry crossover as a function of layer number, and non-monotonic frequency shifts were observed. In contrast to MnPS3, CrPS4's vibrational response is sensitive to interlayer motion and displacement patterns.
Review
Chemistry, Physical
J. D. Denlinger, J-S Kang, L. Dudy, J. W. Allen, Kyoo Kim, J-H Shim, K. Haule, J. L. Sarrao, N. P. Butch, M. B. Maple
Summary: The study investigates the relationship between narrow-band states and bulk Fermi surface topology in URu2Si2 using ARPES mapping of the electronic structure. It reveals the interaction between these states and other band states, and provides insight into the properties and temperature evolution of high symmetry points and nested Fermi-edge states, supporting the understanding of the hidden order transition.
ELECTRONIC STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
K. Park, M. O. Yokosuk, M. Goryca, J. J. Yang, S. A. Crooker, S-W Cheong, K. Haule, D. Vanderbilt, H-S Kim, J. L. Musfeldt
Summary: In this study, by combining magneto-optical spectroscopy and first-principles calculations, we reveal the nonreciprocity and formation mechanism of Ni3TeO6 in the toroidal geometry. Additionally, we demonstrate the deterministic control of nonreciprocal directional dichroism in Ni3TeO6. These findings are of great significance for the development of photonics applications that utilize the unique symmetry characteristics of materials.
NPJ QUANTUM MATERIALS
(2022)
Article
Chemistry, Physical
Subhasish Mandal, Kristjan Haule, Karin M. Rabe, David Vanderbilt
Summary: Systematic investigation using first principles calculations reveals that the computed bandwidths of nearly free-electron metals can be well described by the local approximation to the self-energy, providing a good agreement with angle-resolved photoemission experiments.
NPJ COMPUTATIONAL MATERIALS
(2022)
Correction
Multidisciplinary Sciences
Xiaoyu Deng, Katharina M. M. Stadler, Kristjan Haule, Seung-Sup B. Lee, Andreas Weichselbaum, Jan von Delft, Gabriel Kotliar
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
T. N. Stanislavchuk, G. L. Pascut, A. P. Litvinchuk, Z. Liu, Sungkyun Choi, M. J. Gutmann, B. Gao, K. Haule, V. Kiryukhin, S. -W. Cheong, A. A. Sirenko
Article
Materials Science, Multidisciplinary
Heung-Sik Kim, Kristjan Haule, David Vanderbilt
Article
Materials Science, Multidisciplinary
Rebecca L. Dally, William D. Ratcliff, Lunyong Zhang, Heung-Sik Kim, Markus Bleuel, J. W. Kim, Kristjan Haule, David Vanderbilt, Sang-Wook Cheong, Jeffrey W. Lynn
Article
Materials Science, Multidisciplinary
Michael O. Yokosuk, Heung-Sik Kim, Kendall D. Hughey, Jaewook Kim, Andreas Stier, Kenneth R. O'Neal, Junjie Yang, Scott A. Crooker, Kristjan Haule, Sang-Wook Cheong, David Vanderbilt, Janice L. Musfeldt
NPJ QUANTUM MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Sungkyun Choi, Heung-Sik Kim, Hun-Ho Kim, Aleksandra Krajewska, Gideok Kim, Matteo Minola, Tomohiro Takayama, Hidenori Takagi, Kristjan Haule, David Vanderbilt, Bernhard Keimer