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

912 citations

Showing 2021 · cond-mat.mtrl-sciShow all

13 papers · 2 filters

cond-mat.mtrl-sci2021★ 9 cited

Energy storage in lead-free Ba(Zr, Ti)O relaxor ferroelectrics: Large densities and efficiencies and their origins

Zhijun Jiang, Sergey Prosandee, L. Bellaiche

An atomistic first-principles-based effective Hamiltonian is used to investigate energy storage in Ba(ZrTi)O relaxor ferroelectrics, both in their bulk and ep…

cond-mat.mtrl-sci2021★ 21 cited

Giant topological Hall effect in centrosymmetric tetragonal Mn2-xZnxSb

Md Rafique Un Nabi, Aaron Wegner, Fei Wang +9

Topological magnetism typically appears in noncentrosymmetric compounds or compounds with geometric frustration. Here we report the effective tuning of magnetism in centrosymmetric…

cond-mat.mtrl-sci2021★ 26 cited

Complex Spin Hamiltonian Represented by Artificial Neural Network

Hongyu Yu, Changsong Xu, Feng Lou +4

The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant…

cond-mat.mtrl-sci2021★ 25 cited

Magnetic Topological Semimetal Phase with Electronic Correlation Enhancement in SmSbTe

Krishna Pandey, Debashis Mondal, John William Villanova +14

The ZrSiS family of compounds hosts various exotic quantum phenomena due to the presence of both topological nonsymmorphic Dirac fermions and nodal-line fermions. In this material…

cond-mat.mtrl-sci2021★ 17 cited

Anisotropic Berry phase in the Dirac nodal-line semimetal ZrSiS: The effect of spin-orbit coupling

Yusen Yang, Hui Xing, Guoxiong Tang +7

The topological nodal-line semimetals (NLSMs) possess a loop of Dirac nodes in the k space with linear dispersion, different from the point nodes in Dirac/Weyl semimetals. While th…

cond-mat.mtrl-sci2021★ 71 cited

Highly sensitive spin-flop transition in antiferromagnetic van-der Waals material MPS3 (M = Ni and Mn)

Rabindra Basnet, Aaron Wegner, Krishna Pandey +2

Recent developments in two-dimensional (2D) magnetism have motivated the search for novel van-der Waals (vdWs) magnetic materials to explore new magnetic phenomenon in the 2D limit…

cond-mat.mtrl-sci2021★ 18 cited

Inherited Weak Topological Insulator Signatures in Topological Hourglass Semimetal Nb3XTe6 (X = Si, Ge)

Q. Wan, T. Y. Yang, S. Li +17

Using spin-resolved and angle-resolved photoemission spectroscopy and first-principles calculations, we have identified bulk band inversion and spin polarized surface state evolved…

cond-mat.mtrl-sci2021★ 6 cited

Magnetoelastic standing waves induced in UO by microsecond magnetic field pulses

Rico Schönemann, George Rodriguez, Dwight Rickel +9

Magnetoelastic measurements in the piezomagnetic antiferromagnet UO were performed via the fiber Bragg grating method in magnetic fields up to generated by…

cond-mat.mtrl-sci2021★ 12 cited

The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS2 monolayer: self-consistent phonon calculations

Abhiyan Pandit, Bothina Hamad

Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contri…

cond-mat.mtrl-sci2021★ 11 cited

Electrocaloric effects in multiferroics

Zhijun Jiang, Bin Xu, Sergey Prosandeev +4

An atomistic effective Hamiltonian is used to compute electrocaloric (EC) effects in rare-earth substituted BiFeO multiferroics. A phenomenological model is then developed to…

cond-mat.mtrl-sci2021★ 16 cited

Ultrahigh energy storage density in epitaxial AlN/ScN superlattices

Zhijun Jiang, Bin Xu, Hongjun Xiang +1

Dielectric and antiferroelectric materials are particularly promising for high-power energy-storage applications. However, relatively low energy density greatly hinders their usage…

cond-mat.mtrl-sci2021★ 74 cited

Super-R BiFeO: Epitaxial stabilization of a low-symmetry phase with giant electromechanical response

Oliver Paull, Changsong Xu, Xuan Cheng +9

Piezoelectrics interconvert mechanical energy and electric charge and are widely used in actuators and sensors. The best performing materials are ferroelectrics at a morphotropic p…

cond-mat.mtrl-sci2021★ 36 cited

Metastable piezoelectric group IV monochalcogenide monolayers with a buckled honeycomb structure

Shiva P. Poudel, Salvador Barraza-Lopez

Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--b…