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19952026
most citedThe virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites

912 citations

Showing 2025 · cond-mat.mtrl-sciShow all

19 papers · 2 filters

cond-mat.mtrl-sci2025★ 1 cited

On the origin of the unusual strain morphologies and polar Moiré patterns in twisted ferroelectrics

Sergey Prosandeev, Charles Paillard, Laurent Bellaiche

Density functional theory calculations are conducted to understand and reveal the origin of the complex shear strain morphology and of the polar Moiré topological pattern recently…

cond-mat.mtrl-sci2025

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Angiolo Huaman, Luis Enrique Rosas-Hernandez, Salvador Barraza-Lopez

The second-order optical susceptibility of semiconductors finds application in metrology, spectroscopy, telecommunications, material characterization, and…

cond-mat.mtrl-sci2025★ 1 cited

Evolution of Magnetoresistance in the magnetic topological semimetals NdSbxTe2-x

Santosh Karki Chhetri, Rabindra Basnet, Krishna Pandey +6

Magnetic topological semimetals LnSbTe (Ln = lanthanide elements) provide a platform to study the interplay of structure, magnetism, topology, and electron correlations. Varying Sb…

cond-mat.mtrl-sci2025★ 1 cited

Electro-optic effects in some sliding ferroelectrics

Xueqing Wan, Zhenlong Zhang, Charles Paillard +4

Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose u…

cond-mat.mtrl-sci2025★ 2 cited

Nonreciprocal magnons in layered antiferromagnets VPX3(X =S,Se,Te)

Quanchao Du, Zhenlong Zhang, Jinyang Ni +2

Nonreciprocal magnons, characterized by propagation with differing energies along the k and -k directions, are crucial for modern spintronics applications. However, their realizati…

cond-mat.mtrl-sci2025★ 1 cited

Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides

Peng Chen, Dawei Wang, Alejandro Mercado Tejerina +4

Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-…

cond-mat.mtrl-sci2025★ 1 cited

Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics

Xiangyu Zheng, Charles Paillard, Dawei Wang +4

While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field ($E_c…

cond-mat.mtrl-sci2025★ 17 cited

Recent Advances in Unconventional Ferroelectrics and Multiferroics

Hongyu Yu, Junyi Ji, Wei Luo +2

Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review…

cond-mat.mtrl-sci2025★ 28 cited

Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…

cond-mat.mtrl-sci2025

Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers

John M. Davis, Amador Garcia-Fuente, Jaime Ferrer +1

A reference lattice, away from which elastic distortions induced by the spin texturing of 2D magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions amo…

cond-mat.mtrl-sci2025★ 2 cited

Strain-induced gyrotropic effects in ferroelectric BaTiS3

Wei Luo, Asier Zabalo, Guodong Ren +5

Gyrotropic effects, including natural optical activity (NOA) and the nonlinear anomalous Hall effect (NAHE), are crucial for advancing optical and transport devices. We explore the…

cond-mat.mtrl-sci2025★ 2 cited

Photoinduced phase transitions and lattice deformation in 2D NbOX (X=Cl, Br, I)

Carmel Dansou, Charles Paillard, Laurent Bellaiche

We present a comprehensive investigation of light-induced phase transitions and strain in two-dimensional NbOX (X = Cl, Br, I) using first-principles calculations. In particu…

cond-mat.mtrl-sci2025★ 8 cited

Quantum oscillation studies of the nodal line semimetal Ni3In2S2-xSex

M. M. Sharma, Santosh Karki Chhetri, Gokul Acharya +8

Ternary shandite compounds with the general formula T3M2X2 (T = Ni, Co, Rh or Pd; M = Sn, In or Pb and X = S or Se) have emerged as a large pool of topological semimetals. This fam…

cond-mat.mtrl-sci2025★ 1 cited

Electrically switchable non-relativistic Zeeman spin splittings in collinear antiferromagnets

Longju Yu, Hong Jian Zhao, Laurent Bellaiche +1

Magnetic or electrical manipulation of electronic spin is elementary for spin-based logic, computing, and memory, where the latter is a low-power manipulation scheme. Rashba-like s…

cond-mat.mtrl-sci2025★ 3 cited

Poincaré sphere engineering of dynamical ferroelectric topological solitons

Lingyuan Gao, Yijie Shen, Sergei Prokhorenko +2

Geometric representation lays the basis for understanding and flexible tuning of topological transitions in many physical systems. An example is given by the Poincaré sphere (PS) t…

cond-mat.mtrl-sci2025★ 4 cited

Photogalvanic Shift Currents in BiFeO3 --LaFeO3 Superlattices

Francesco Delodovici, Charles Paillard

Designing materials with controlled photovoltaic response may lead to improved solar cells or photosensors. In this regard, ferroelectric superlattices have emerged as a rich platf…

cond-mat.mtrl-sci2025★ 6 cited

Large Negative Magnetoresistance in off-Stochiometric Topological Material PrSbTe

Gokul Acharya, Krishna Pandey, M. M. Sharma +7

Magnetic topological materials LnSbTe (Ln = lanthanide) have attracted intensive attention because of the presence of interplay between magnetism, topological, and electron correla…

cond-mat.mtrl-sci2025★ 12 cited

Large Negative Magnetoresistance in Antiferromagnetic Gd2Se3

Santosh Karki Chhetri, Gokul Acharya, David Graf +11

Rare earth chalcogenides provide a great platform to study exotic quantum phenomena such as superconductivity and charge density waves. Among various interesting properties, the co…

cond-mat.mtrl-sci2025★ 14 cited

Nonvolatile Magnonics in Bilayer Magnetic Insulators

Jinyang Ni, Zhenlong Zhang, Jinlian Lu +3

Nonvolatile control of spin order or spin excitations offers a promising avenue for advancing spintronics; however, practical implementation remains challenging. In this letter, we…