Article
Nanoscience & Nanotechnology
L. Hu, X. B. Zhu, Y. P. Sun
Summary: This Perspective provides a brief overview of strongly correlated antiferromagnetic vanadates, including the basic concepts of antiferromagnetism and vanadates, and the antiferromagnetism in vanadates with different spin moments. The article summarizes the magnetism in vanadates and provides an outlook for future research.
Article
Chemistry, Physical
Bei-Lei Liu, Yue-Chao Wang, Yu Liu, Hai-Feng Liu, Hai-Feng Song
Summary: We have developed a doubly screened Coulomb correction (DSCC) method for efficiently correcting the on-site Coulomb interaction in strongly correlated materials, and it can accurately simulate electronic and magnetic properties. Compared to hybrid functionals, DSCC has comparable accuracy but is an order of magnitude faster, and it can reflect the difference in the Coulomb interaction between metallic and insulating situations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Changsu Cao, Jinzhao Sun, Xiao Yuan, Han-Shi Hu, Hung Q. Pham, Dingshun Lv
Summary: Quantum computing has great potential in quantum chemical applications like drug discovery, material design, and catalyst optimization. However, ab initio simulation of solid-state materials on quantum computers is still in its early stage due to the large system size. In this study, we propose a orbital-based multifragment approach that significantly reduces the problem size for current quantum computers. We demonstrate the accuracy and efficiency of our method compared with conventional methodologies and experiments on solid-state systems with complex electronic structures.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Physics, Multidisciplinary
Ryan Requist, E. K. U. Gross
Summary: The study focuses on factorizing a many-body wave function in Fock space, describing strongly correlated orbitals and weakly correlated parts separately. By using a generalized Kohn-Sham equation with an orbital-dependent functional approximation, the researchers were able to reproduce the topological phase diagram of a multiband Hubbard model. The roles of band filling and interband fluctuations were also elucidated in the study.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Swagata Acharya, Dimitar Pashov, Alexander N. Rudenko, Malte Rosner, Mark van Schilfgaarde, Mikhail Katsnelson
Summary: The passage discusses the use of embedding methods to handle strong electronic correlations in materials, measuring success by the quality of the self-energy sigma. It also highlights that factors such as choice of parameters, double-counting corrections, and the adequacy of the low-level Hamiltonian can hinder a clear understanding of these effects in some cases.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
He Ma, Nan Sheng, Marco Govoni, Giulia Galli
Summary: Quantum embedding theories provide a promising approach to investigate strongly correlated electronic states by considering screened Coulomb interactions and effective Hamiltonians, avoiding the need for the random phase approximation or evaluating virtual electronic orbitals. This allows for a detailed derivation of the theory and generalization to active spaces composed of non-eigenstate orbitals, as demonstrated in the study of spin defects in semiconductors.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Materials Science, Multidisciplinary
Achintya Low, Susanta Ghosh, Susmita Changdar, Sayan Routh, Shubham Purwar, S. Thirupathaiah
Summary: Magnetic topological materials exhibit strong correlations between magnetic and electronic properties, leading to various exotic phenomena. This study investigates the effects of Fe doping on the electronic, magnetic, and topological properties of Mn3-xFexSn single crystals, revealing significant changes and the emergence of a large topological Hall effect.
Review
Chemistry, Physical
Ina Ostrom, Md Anower Hossain, Patrick A. Burr, Judy N. Hart, Bram Hoex
Summary: Transition metal oxides (TMOs) have unique physicochemical properties and can be widely applied. Density functional theory (DFT) helps optimize TMO materials by studying their electronic, optical, and thermodynamic properties, providing insights into their structure-performance relationships. This tutorial review benchmarks different density functionals and evaluates their performance by comparing calculated magneto-electro-optical properties of TMOs with experimental observations, suggesting an optimal candidate.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Paul Andrew Johnson, A. Eugene DePrince III
Summary: The Richardson-Gaudin (RG) states are used as a variational wave function ansatz to describe strongly correlated isomers of H-4 and H-10. It is found that a single RG state can effectively describe the seniority-zero sector, while a configuration interaction in terms of RG states improves the model systematically.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Condensed Matter
Valeri Petkov, Adeel Zafar, Durga R. Tadisetti, Milinda A. M. Abeykoon
Summary: Using variable temperature x-ray total scattering in magnetic field, we investigate the interaction between lattice and magnetic degrees of freedom in MnAs. Our results reveal that MnAs undergoes a phase transition at 318 K, accompanied by anisotropic displacements of Mn atoms that act as a bridge between the 'H' and orthorhombic phases. This transition is a rare example of a decrease in crystal symmetry due to increased displacive disorder. Our study also suggests that magnetic and lattice degrees of freedom are coupled but not necessarily equivalent control variables for phase transitions in strongly correlated systems, specifically in MnAs.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Shixun Wang, Jasminka Popovic, Sanja Burazer, Arsenii Portniagin, Fangzhou Liu, Kam-Hung Low, Zonghui Duan, Yanxiu Li, Yuan Xiong, Yuanming Zhu, Stephen V. Kershaw, Aleksandra B. Djurisic, Andrey L. Rogach
Summary: Stable and highly emitting lead-free DJ perovskite materials have been developed using a room-temperature ligand assisted re-precipitation method, with molecular doping to fine-tune the spectral position of emission while maintaining high photoluminescence quantum yields.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Physics, Applied
Yun Suk Eo, Keenan Avers, Jarryd A. Horn, Hyeok Yoon, Shanta R. Saha, Alonso Suarez, Michael S. Fuhrer, Johnpierre Paglione
Summary: We investigated the electrical transport of FeSi and FeSb2, which are 3d-based correlated insulators, and found evidence of surface conductance in both materials. The bulk resistivity of FeSi and FeSb2 exponentially increases by up to 9 orders of magnitude, confirming their excellent insulating behavior.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Pavlo Golub, Andrej Antalik, Libor Veis, Jiri Brabec
Summary: The article proposes a neural network-based approach for automatic selection of active spaces, focusing on transition metal systems. The machine learning models show reasonable accuracy in predicting active space orbitals and demonstrate transferability onto out-of-the-model systems. Additionally, the correctness of automatically selected active spaces is validated on a Fe(II)-porphyrin model.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Jingxiang Zou, Qingchun Wang, Xiaochuan Ren, Yuqi Wang, Haodong Zhang, Shuhua Li
Summary: An optimized implementation of block-correlated coupled cluster theory based on the generalized valence bond wave function (GVB-BCCC) is proposed for the singlet ground state of strongly correlated systems. Three major techniques are adopted to accelerate the calculations and accurate results are obtained for systems with large active spaces.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Jingxiang Zou, Qingchun Wang, Xiaochuan Ren, Yuqi Wang, Haodong Zhang, Shuhua Li
Summary: This paper presents an optimized implementation of block-correlated coupled cluster theory based on the generalized valence bond wave function (GVB-BCCC) for singlet ground state calculations of strongly correlated systems. By adopting three major techniques, the GVB-BCCC2b and GVB-BCCC3b calculations are significantly accelerated, making it feasible to calculate systems with large active spaces. The results from applying GVB-BCCC methods to various systems demonstrate the critical importance of including three-pair correlation for accurate descriptions of strongly correlated systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Jongkeun Jung, Sungwoo Kang, Laurent Nicolai, Jisook Hong, Jan Minar, Inkyung Song, Wonshik Kyung, Soohyun Cho, Beomseo Kim, Jonathan D. Denlinger, Francisco Jose Cadete Santos Aires, Eric Ehret, Philip Ross, Jihoon Shim, Slavomir Nemsak, Doyoung Noh, Seungwu Han, Changyoung Kim, Bongjin Simon Mun
Summary: This study provides direct evidence for charge transfer between adsorbed CO molecules and metal substrates, with a unique signature of chemisorption process revealed in the observed band structures. Differences in the degree of charge transfer between Pt and Pt-Sn surfaces upon CO adsorption were observed, attributed to the effect of Pt-Sn intermetallic bonding on the interaction of CO with the surface.
Article
Chemistry, Physical
David Redka, Jan Winter, Christian Gadelmeier, Alexander Djuranovic, Uwe Glatzel, Jan Minar, Heinz Paul Huber
Summary: In the current research environment, the decrease in laser ablation efficiency for pulse durations exceeding a few picoseconds remains an unresolved question. A heuristic approach is used to understand the role of effective penetration depth on ablation efficiency. By considering the mechanical surface expansion during pulse irradiation, the relationship between ablation efficiency and pulse duration is deciphered. Single-pulse ablation efficiency experiments of the CrMnFeCoNi alloy are reported, supporting the proposed model.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Dhani Nafday, Christine Richter, Olivier Heckmann, Weimin Wang, Jean-Michel Mariot, Uros Djukic, Ivana Vobornik, Patrick Lefevre, Amina Taleb-Ibrahimi, Julien Rault, Laurent Nicolai, Chin Shen Ong, Patrik Thunstrom, Karol Hricovini, Jan Minar, Igor Di Marco
Summary: In this study, angle-resolved photoemission spectroscopy and density functional theory are used to investigate the electronic structure of self-assembled Bi nanolines on the InAs(100) surface. The results suggest the presence of a flat band associated with the Bi nanolines, indicating a strongly polarized conductivity that makes them suitable for nanowire applications in nanotechnology. The coexistence with an accumulation layer indicates further functionalization potential.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Saleem Ayaz Khan, Ondfej Sipr, Jiri Vackar, Jan Minar
Summary: In this work, the electronic structure of a series of beta-Si6-zAlzOzN8-z systems is investigated by using ab initio calculation methods. It is found that the electronic band gap of the system decreases with increasing (Al,O) concentration z. States at the bottom of the conduction band are derived from O atoms, while states at the top of the valence band are associated with N atoms.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2022)
Article
Multidisciplinary Sciences
Geoffroy Kremer, Julian Maklar, Laurent Nicolai, Christopher W. Nicholson, Changming Yue, Caio Silva, Philipp Werner, J. Hugo Dil, Juraj Krempasky, Gunther Springholz, Ralph Ernstorfer, Jan Minar, Laurenz Rettig, Claude Monney
Summary: α-GeTe(111) is a non-centrosymmetric ferroelectric semiconductor material with a strong spin-orbit interaction and giant Rashba coupling. Its ferroelectric polarization can be controlled by an electric field at room temperature, and research shows that femtosecond light pulses can modulate the Rashba coupling and enhance the lattice distortion on a femtosecond timescale.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Timotheus Hohl, Reinhard K. Kremer, Stefan G. Ebbinghaus, Saleem A. Khan, Jan Minar, Constantin Hoch
Summary: The two new ternary amalgams K(1-x)RbxHg(11) and Cs-3-xCaxHg(20) are examples of creating ternary compounds from binaries by statistical atom substitution. K(1-x)RbxHg(11) is a mixed crystal of KHg11 and RbHg11, while Cs-3-xCaxHg(20) is a substitution variant of the Rb3Hg20 structure type. The effect of mixed-atom occupation on the physical properties of the two amalgam systems is investigated.
INORGANIC CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Tristan Heider, Gustav Bihlmayer, Jakub Schusser, Friedrich Reinert, Jan Minar, Stefan Bluegel, Claus M. Schneider, Lukasz Plucinski
Summary: We demonstrate a new type of geometry-induced spin filtering effect in photoemission in the important quantum material WTe2. The effect arises from its low symmetry, which also gives rise to its exotic transport properties. Through laser-driven spin-polarized angle-resolved photoemission Fermi surface mapping, we observe highly asymmetric spin textures of electrons emitted from the surface states of WTe2. The effect is a manifestation of time-reversal symmetry breaking in the photoemission process and can only be influenced by special experimental geometries.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Petr Novak, Lucie Nedvedova, Tomas Kozak, Petra Sotova, Olga Blahova, Zdenek Jansa, Rostislav Medlin, Marie Frank Netrvalova, Jan Minar
Summary: Undoped and doped zinc oxide films were prepared under oxygen-rich and oxygen-poor conditions, and their properties were investigated experimentally. The film properties were found to depend on the oxygen conditions, with oxygen-rich conditions leading to stoichiometric ZnO films and oxygen-poor conditions resulting in strongly oxygen-deficient films.
Article
Multidisciplinary Sciences
V. N. Strocov, L. L. Lev, F. Alarab, P. Constantinou, X. Wang, T. Schmitt, T. J. Z. Stock, L. Nicolai, J. Ocenasek, J. Minar
Summary: A three-dimensional electronic band structure is crucial for understanding various physical phenomena in solid-state systems. Researchers have discovered that even at high excitation energies, the final states in materials like silver can be more complex than initially thought, incorporating multiple Bloch waves with different momenta. This complexity leads to broadening of spectral peaks and a complex structure in the photoemission data. These findings are important for accurately determining the 3D band structure in a wide range of materials and excitation energies in angular-resolved photoemission experiments.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Jan Ocenasek, Jan Minar, Jorge Alcala
Summary: The relationship between classic ferroelectricity and the structure of perovskite materials is dependent on the concept of lattice disorder. Lattice disorder dynamically unfolds to generate distorted rhombohedral lattices characterized by the hopping of central cations. This lattice disorder correlates with minimum configuration energy pathways for the central cations and leads to spatially modulated ultrafast polarization nanocluster arrangements.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
M. Yazdani-Kachoei, S. Li, W. Sun, S. Mehdi Vaez Allaei, I. Di Marco
Summary: This study investigates the impact of chemical pressure on the thermoelectric properties through ab initio calculations, highlighting the importance of volume change in accurately determining thermoelectric efficiency. The findings suggest that TaRuAs material is a promising candidate for thermoelectric applications due to its high efficiency at zero pressure and potential for further improvement through small volume changes.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Debjani Karmakar, Manuel Pereiro, Md. Nur Hasan, Ritadip Bharati, Johan Hellsvik, Anna Delin, Samir Kumar Pal, Anders Bergman, Shivalika Sharma, Igor Di Marco, Patrik Thunstrom, Peter M. Oppeneer, Olle Eriksson
Summary: We have investigated the dynamic magnetic properties of V-based kagome stibnite compounds by combining magnetic parameters extracted from ab initio calculations with atomistic spin dynamics simulations. Our calculations show the existence of a complex magnetic landscape, including commensurate and incommensurate spin spirals, in addition to a ferromagnetic order. These chiral magnetic textures may be the key to understanding the observed inherent breaking of symmetry.
Article
Materials Science, Multidisciplinary
A. B. Shick, M. Tchaplianka, A. I. Lichtenstein
Summary: We present density functional theory plus exact diagonalization calculations of the multiorbital Anderson impurity model for the Co adatom on Cu(001) surface. The results show the existence of a singlet many-body ground state and Kondo resonance for the Co atom with an approximate d-shell occupation of nd ≈ 8 when the spin-orbit coupling is included. The differential conductance obtained from the calculations agrees well with scanning tunneling microscopy measurements. These findings highlight the essential role of spin-orbit coupling in the formation of a Kondo singlet for a multiorbital impurity in low dimensions.
Article
Materials Science, Multidisciplinary
S. Sarkar, O. Eriksson, D. D. Sarma, I. Di Marco
Summary: This article investigates the structural and electronic properties of the ZnSexS1-x solid solution alloy in the wurtzite structure using density functional theory. The study shows that the bond lengths between nearest neighbors in the ZnS and ZnSe compounds are almost preserved, but start to follow Vegard's law from the third shell onward. The deformation of the structure is found to be the main cause of the deviation from linearity observed in the band gap. The difference in stiffness between ZnS and ZnSe plays a significant role in the asymmetric behavior of the bowing parameter.
