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Modeling the ternary chalcogenide Na2MoSe4 from first-principles.

Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J Guerrero Sánchez,

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025501]

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Non-equilibrium chiral domain wall dynamics excited by transverse magnetic field pulses.

Jaehun Cho, Kyoung-Whan Kim, Myoung-Jae Lee, Hyeon-Jun Lee, June-Seo Kim,

Non-equilibrium domain wall dynamics on a perpendicularly magnetized nanowire manipulated by the transverse magnetic field pulse are numerically investigated. We systematically observe the large displacements of the chiral domain wall and the domain wall tilting angles generated by Dzyaloshinskii-Moriya interaction during the competition between the precession torque and the magnetic ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015803]

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Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations.

Marcin Mińkowski, Kerstin Hummer, Christoph Dellago,

Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride and cadmium telluride crystals. In particular, we study the diffusion of a single cation interstitial in these two systems. Our simulations indicate that the interstitials ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015901]

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Consistent evaluation of continuum scale properties of two-dimensional materials: a case study on graphene.

Sourabh S Gandhi, Puneet Kumar Patra,

We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of two-dimensional materials. The methodology is tested on pristine graphene. Our scope is kept limited to elastic modulus, E, which has been reported to vary between 0.912 TPa and 7 TPa, ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025001]

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Parameter estimation for pattern formation induced by ion bombardment of solid surfaces using deep learning.

Kevin M Loew, R Mark Bradley,

The nanostructures produced by oblique-incidence broad beam ion bombardment of a solid surface are usually modelled by the anisotropic Kuramoto-Sivashinsky equation. This equation has five parameters, each of which depend on the target material and the ion species, energy, and angle of incidence. We have developed a deep learning model ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025901]

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First-principles equation of state of liquid hydrogen and dissociative transition.

Chunling Tian, Fusheng Liu, Hongkuan Yuan, Hong Chen, Yundan Gan,

The properties of dense hot hydrogen, in particular the phase transition between the molecular insulating and atomic conductive states, are important in the fields of astrophysics and high-pressure physics. Previous ab initio calculations suggested the metallization in liquid hydrogen, accompanied by dissociation, is a first-order phase transition and ends at ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015401]

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Landau quantized dynamics and spectrum of the diced lattice.

N J M Horing,

In this work the role of magnetic Landau quantization in the dynamics and spectrum of diced lattice charge carriers is studied in terms of the associated pseudospin 1 Green's function. The equations of motion for the 9 matrix elements of this Green's function are formulated in position/frequency representation and are ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015302]

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Theoretical investigation of the scanning tunneling microscopy of Majorana bound states in topological superconductor vortices.

B H Wu, S A Hassan, W J Gong, X F Xu, C R Wang, J C Cao,

Scanning tunneling microscopy (STM) is an indispensable tool in detecting Majorana bound states (MBSs) in vortices of topological superconductors. By reducing the computational complexity via non-uniform grids, we systematically study the tunnel coupling as well as the temperature dependence of the differential conductance of MBSs in two dimensional devices. Numerical ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025301]

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Unconventional critical behaviors at the magnetic phase transition of Co3Sn2S2 kagomé ferromagnet.

Mohamed A Kassem, Yoshikazu Tabata, Takeshi Waki, Hiroyuki Nakamura,

Co3Sn2S2 has generated a growing interest as a rare example of the highly uniaxial anisotropic kagomé ferromagnet showing a combination of frustrated-lattice magnetism and topology. Recently, via precise measurements of the magnetization and AC susceptibility we have found a low-field anomalous magnetic phase (A-phase) with very slow spin dynamics that ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015801]

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Spin dynamics at interfaces on femtosecond timescales.

A Eschenlohr,

The excitation of magnetically ordered materials with ultrashort laser pulses results in magnetization dynamics on femto- to picosecond timescales. These non-equilibrium spin dynamics have emerged as a rapidly developing research field in recent years. Unraveling the fundamental microscopic processes in the interaction of ultrashort optical pulses with the charge, spin, ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):013001]

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Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles.

Pınar Bulut, Berna Beceren, Serbülent Yıldırım, Cem Sevik, Tanju Gürel,

The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015501]

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Density functional study of gallium clusters on graphene: electronic doping and diffusion.

D Nezval, M Bartošík, J Mach, J Piastek, V Švarc, M Konečný, T Šikola,

Motivated by experimental results on transport properties of graphene covered by gallium atoms, the density functional theory study of clustering of gallium atoms on graphene (up to a size of 8 atoms) is presented. The paper explains a rapid initial increase of graphene electron doping by individual Ga atoms with ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025002]

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An equation of state for expanded metals.

W Schirmacher, W-C Pilgrim, F Hensel,

We present a model equation of states for expanded metals, which contains a pressure term due to a screened-Coulomb potential with a screening parameter reflecting the Mott-Anderson metal-to-nonmetal transition. As anticipated almost 80 years ago by Zel'dovich and Landau, this term gives rise to a second coexistence line in the ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):024001]

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Negative density-dependence of the structural relaxation time of liquid silica: insights from a comparative molecular dynamics study.

Akira Furukawa,

In many tetrahedral network-forming liquids, structural relaxation is anomalously accelerated by compression over relatively low pressure ranges. Here, for silica, we study this problem through comparative molecular dynamics simulations using two different models. Under compression, the network structures are compacted by slight tuning of the intertetrahedral bond angles while nearly ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025101]

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Valley pseudospin relaxation of charged excitons in monolayer MoTe2.

T Smoleński, T Kazimierczuk, M Goryca, K Nogajewski, M Potemski, P Kossacki,

Zeeman effect induced by the magnetic field introduces a splitting between the two valleys at K + and K - points of the Brillouin zone in monolayer semiconducting transition metal dichalcogenides. In consequence, the photoluminescence signal exhibits a field dependent degree of circular polarization. We present a comprehensive study of ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025701]

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Observation of photonic spin-momentum locking due to coupling of achiral metamaterials and quantum dots.

Ravindra Kumar Yadav, Wenxiao Liu, S R K Chaitanya Indukuri, Adarsh B Vasista, G V Pavan Kumar, Girish S Agarwal, Jaydeep Kumar Basu,

Chiral interfaces provide a new platform to execute quantum control of light-matter interactions. One phenomenon which has emerged from engineering such nanophotonic interfaces is spin-momentum locking akin to similar reports in electronic topological materials and phases. While there are reports of spin-momentum locking with combination of chiral emitters and/or chiral ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015701]

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Non-equilibrium magnetic response of canonical spin glass and magnetic glass.

Sudip Pal, Kranti Kumar, A Banerjee, S B Roy, A K Nigam,

Time and history dependent magnetization has been observed in a wide variety of materials, which are collectively termed as the glassy magnetic systems. However, such systems showing similar non-equilibrium magnetic response can be microscopically very different and they can be distinguished by carefully looking into the details of the observed ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025801]

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The observed topological vortex domains and the rotating magnetocaloric effect in the hexagonal RMnO3 (R = Ho, Er, and Yb) crystals.

Wei Wang, Ye Li, Leiyu Li, Qianjie Li, Dongdong Wang, Jiangyuan Zhu, Jin Li, Min Zeng,

Hexagonal RMnO3 (R = Er, Ho and Yb) single crystals were grown and their unique vortex domain structures, magnetic properties and magnetocaloric effect (MCE) were comprehensively investigated. The topological vortex domains/structures were clearly illustrated by polarized optical microscope and piezo response force microscopy, confirming a high quality of the crystals. ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015802]

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Autonomous topological time crystals and knotty molecular motors.

Jin Dai, Xubiao Peng, Antti J Niemi,

We show that topology is a very effective tool, to construct classical Hamiltonian time crystals. For this we numerically analyze a general class of time crystalline Hamiltonians that are designed to model the dynamics of molecular closed strings. We demonstrate how the time crystalline qualities of a closed string are ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015702]

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Thornber-Feynman carrier-optical-phonon scattering rates in wurtzite crystals.

Ramji Singh, Mitra Dutta, Michael A Stroscio,

It is well known that the carrier-optical-phonon scattering rates dominate the carrier-acoustic-phonon scattering rates in many polar materials of interest in electronic and optoelectronic applications. Furthermore, it is known that the Fröhlich coupling constants for carrier-optical-phonon in many materials is close to or great than unity, calling into question the ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015301]

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Switching of majority charge carriers by Zn doping in NdNiO3 thin films.

Kavita Soni, Harisankar S, Mahesh Chandra, Parasmani Rajput, K R Mavani,

We have studied the effects of Zn doping on the structural and electronic properties of epitaxial NdNiO3 thin films grown on single-crystal LaAlO3 (001) (LAO) substrates by pulsed laser deposition. The films are deposited in two sets, one with variation in Zn doping, and another with variation in thickness for ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015602]

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Non-relaxor behaviour of low-frequency vibration spectra of relaxor ferroelectric PbCo1/3Nb2/3O3: evidences from Brillouin and Raman scattering measurements.

J W Lee, J-H Ko, A I Fedoseev, T A Smirnova, S G Lushnikov,

This paper presents the results of studies of a low-frequency vibration spectrum of PbCo1/3Nb2/3O3 (PCN) relaxor ferroelectric crystal using the Brillouin and Raman light scattering in the temperature range from 80 to 750 K. The analysis of the temperature behaviour of the longitudinal acoustic phonon in Brillouin scattering spectra showed ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025402]

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Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN.

Matheus P Lima, Rafael Besse, Juarez L F Da Silva,

The combination of two-dimensional crystals through the formation of van der Waals bilayers, trilayers, and heterostructures has been considered a promising route to design new materials due to the possibility of tuning their properties through the control of the number of layers, alloying pressure, strain, and other tuning mechanisms. Here, ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025003]

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Spin reorientation in antiferromagnetic Dy2FeCoO6 double perovskite.

G R Haripriya, T W Heitmann, D K Yadav, G C Kaphle, Madhav Prasad Ghimire, R Pradheesh, J Joshi, P Vora, K Sethupathi, V Sankaranarayanan, H S Nair,

We explored the electronic and magnetic properties of the lanthanide double perovskite Dy2FeCoO6 by combining magnetization, Raman and Mössbauer spectroscopy and neutron diffraction along with density functional theory (DFT) calculations. Our magnetization measurements revealed two magnetic phase transitions in Dy2FeCoO6. First, a paramagnetic to antiferromagnetic transition at T N = ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(2):025802]

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High figure-of-merit in the heavy-fermion UN2 system for radioisotope thermoelectric applications.

Z Z Zhou, D D Fan, H J Liu, J Liu,

The design of uranium-based thermoelectric (TE) materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of Boltzmann transport equation, we demonstrate that a giant n-type power factor of 13.8 mW m-1 K-2 and a peak ZT ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2021, 33(1):015601]

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