First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride

Xu, Guoliang; Chen, Jingdong; Yao-Zheng, Xia; Liu, Xuefeng; Liu, Yufang; Zhang, Xianzhou

doi:10.1088/0256-307x/26/5/056201

Cited by 17 publications

(11 citation statements)

References 22 publications

(18 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Flat terraces within the AFM resolution with areas of several hundred (nm) 2 up to (µm) 2 in size can be easily found. These areas are connected by steps of integer multiples of the bulk lattice constant of 4.15 Å [20,[31][32][33][34][35][36]. The steps in Fig.…”

Section: A Surface Morphologymentioning

confidence: 99%

Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study

et al. 2019

View full text Add to dashboard Cite

We performed a combined study of the (001)-cleavage plane of lanthanum hexaboride (LaB6) using scanning tunneling microscopy (STM) and density functional theory (DFT). Experimentally, we found a (2×1) reconstructed surface on a local scale. The reconstruction is only short-range ordered and tends to order perpendicularly to step edges. At larger distances from surface steps, the reconstruction evolves to a labyrinth-like pattern. These findings are supported by low-energy electron diffraction (LEED) experiments. Slab calculations within the framework of DFT shows that the atomic structure consists of parallel lanthanum chains on top of boron octahedra. Scanning tunneling spectroscopy (STS) shows a prominent spectral feature at −0.6 eV. Using DFT, we identify this structure as a surface resonance of the (2×1) reconstructed LaB6 (100)-surface which is dominated by boron dangling bond-states and lanthanum d-states.

show abstract

Section: A Surface Morphologymentioning

confidence: 99%

Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study

et al. 2019

View full text Add to dashboard Cite

show abstract

“…where g hkl is the magnitude of the bulk reciprocal lattice vector involved in the direct transitions for a given photon energy and U 2 (T) is the element-specific three dimensional mean-squared vibrational displacement for a given temperature. 70,71,72 To estimate the Debye temperature of LaB 6 , M.M. Korsukova at al.…”

Section: D) Valence-band Structurementioning

confidence: 99%

Bulk electronic structure of lanthanum hexaboride ( LaB6 ) by hard x-ray angle-resolved photoelectron spectroscopy

Rattanachata

Nicolaï

Martins

et al. 2021

Phys. Rev. Materials

View full text Add to dashboard Cite

In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter, and for their applications in advanced technological fields. Among these compounds, LaB 6 has a special place, being a traditional d-band metal without additional f bands. In order to understand the bulk electronic structure of the more complex rare-earth hexaborides, in this paper we investigate the bulk electronic structure of LaB 6 using tender/hard x-ray photoemission spectroscopy, measuring both core-level and angle-resolved valence-band spectra. Furthermore, we compare the La 3d core level spectrum to cluster model calculations in order to understand the bulklike core-hole screening effects. The results show that the La 3d well-screened peak is at a lower binding energy compared to the main poorly screened peak; the relative intensity between these peaks depends on how strong the hybridization is between La and B atoms. We show that the recoil effect, negligible in the soft x-ray regime, becomes prominent at higher kinetic energies for lighter elements, such as boron, but is still negligible for heavy elements, such as lanthanum. In addition, we report the bulklike band structure of LaB 6 determined by tender/hard x-ray angle-resolved photoemission spectroscopy (HARPES). We compare HARPES experimental results to the free-electron final-state calculations and to the more precise one-step photoemission theory including matrix element and phonon excitation effects. The agreement between the features present in the experimental ARPES data and the theoretical calculations is very good. In addition, we consider the nature and the magnitude of phonon excitations in order to interpret HARPES experimental data measured at different temperatures and excitation energies. We demonstrate that the one-step theory of photoemission and HARPES experiments provides, at present, the only approach capable of probing, both experimentally and theoretically, true "bulklike" electronic band structure of rare-earth hexaborides and strongly correlated materials.

show abstract

“…[1][2][3][4][5][6][7][8][9][10] Current usage of these materials includes areas such as field-electron emitters, electrical coatings for resistors, transition metal catalysts, high energy optical systems, and sensors for high-resolution detectors. [11][12][13] Utilizing their unique properties may open the door to exciting new applications, including gas storage and separation technologies, near-infrared sensors, 14 solar energy harvesting, 15 and high-temperature sensors.…”

Section: Introductionmentioning

confidence: 99%

“…4,8,[16][17][18] If one wants to understand the behavior of this type of material at larger time and length scales using molecular dynamics (MD), for example, it is necessary to have interatomic potentials coupled with an appropriate modeling framework to gain insight into aspects related to mass transport, vacancy effects, and dopants, among others. The potential new applications aforementioned require this type of analysis in combination with experiments.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio and Molecular Dynamics-Based Pair Potentials for Lanthanum Hexaboride

2015

View full text Add to dashboard Cite

Lanthanum hexaboride (LaB 6 ) is a well-known refractory ceramic with unique mechanical and electrochemical behavior, leading to a diverse array of possible attractive applications.In this work, we present and discuss the development of interatomic potentials for LaB 6 using a combination of density functional theory with molecular dynamics simulations. Density functional theory is employed to acquire energetic and dynamic data of the atoms in various configurations and environments. Lattice inversion techniques are then combined with other optimization procedures to yield potentials which can accurately capture the lattice dynamics -mean-square displacements and equilibrium energetics of the system as a function of temperature.

show abstract

First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride

Cited by 17 publications

References 22 publications

Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study

Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study

Bulk electronic structure of lanthanum hexaboride ( LaB6 ) by hard x-ray angle-resolved photoelectron spectroscopy

Ab Initio and Molecular Dynamics-Based Pair Potentials for Lanthanum Hexaboride

Contact Info

Product

Resources

About