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First Principles Calculation for Crystalline Materials

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A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (31 August 2023) | Viewed by 9831

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Dr. Mingqing Liao

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Guest Editor

School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
Interests: first principles; elastic constants; machine learning; high-entropy alloys; alloys design; CALPHAD

Dr. Xiaoqiang Liu

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Guest Editor

School of Materials Science and Engineering, Zhejiang University, Hangzhou 310058, China
Interests: ferroelectric and multiferroic ceramics; first principle calculations

Prof. Dr. Yingchun Ding

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Guest Editor

College of Optoelectronics Engineering, Chengdu University of Information Technology, Chengdu 610225, China
Interests: optoelectronic devices; materials design; first principles

Dr. Zheng Chang

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Guest Editor

School of Naval Architecture and Maritime, Zhejiang Ocean University, Zhoushan 316022, China
Interests: phonon thermal transport; thermoelectric properties and applications; lattice dynamics; first principles calculation

Dr. Jintong Guan

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Guest Editor

School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212003, China
Interests: 2D materials; materials design; first principles calculation

Dr. Fei Zhou

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Guest Editor

School of Materials and Chemistry, Southwest University of Science and Technology, Mianyang 621010, China
Interests: first principles; 2D materials; materials design; multi-scale

Dr. Xin Liu

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Guest Editor

School of Energy and Power, Jiangsu University of Science and Technology, Zhenjiang 212100, China
Interests: first principles; materials design; photocatalysis; 2D materials

Special Issue Information

Dear Colleagues,

As an important part of the Materials Genome Initiative (MGI), the computational design of materials is gaining increasing attention. Among different computational methods, first principles calculation has rapidly developed for its accuracy and lack of dependence on empirical parameters. The method has been applied in various materials (solid, surface, 2D materials, etc.) and various properties (mechanical, optical, electronical, etc.) can be accessed by it. However, much remains to be done in the first principles community, such as the development of new theory and the design of new materials.

Hence, we set up a Special Issue entitled “First Principles Calculation for Crystalline Materials”, which intends to serve as a high-quality, high-speed and high-impact platform covering broad aspects of first principles simulations for communication within the first principles community.

Potential topics include, but are not limited to:

New theory of first principles simulation;
New code of first principles calculation;
New materials designed by first principles calculations;
New properties investigated by first principles calculations;
New insight into traditional materials using first principles calculations;
High throughput first principles calculations;
Materials Genome Initiative (MGI);
Machine learning in first principles or using data from first principles.

We kindly invite you to submit a manuscript for publication in this Special Issue. Original research articles, perspectives and reviews are all welcome.

Dr. Mingqing Liao
Dr. Xiaoqiang Liu
Prof. Dr. Yingchun Ding
Dr. Zheng Chang
Dr. Jintong Guan
Dr. Fei Zhou
Dr. Xin Liu
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Published Papers (10 papers)

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Research

12 pages, 3497 KiB

Open AccessArticle

Hybrid Density Functional Theory Calculations for the Crystal Structure and Electronic Properties of Al³⁺ Doped KDP Crystals

by Yang Li, Zhenshi Li, Baoan Liu, Xun Sun, Mingxia Xu, Lisong Zhang, Xian Zhao and Guodong Lei

Crystals 2024, 14(5), 410; https://doi.org/10.3390/cryst14050410 - 27 Apr 2024

Viewed by 237

Abstract

Intentionally adding select ions such as Al³⁺ could be helpful in controlling the crystal habit of KDP crystal for high yield of optics. The study of how Al³⁺ ions affect crystal quality can provide a basis for selecting an appropriate doping level without negatively affecting the optical properties of crystals. Here, the influence of Al³⁺ ions on the crystal structure and properties of KDP crystals have been investigated by using first-principles calculations. Theoretical calculations show that Al³⁺ ions mainly replace K sites in KDP crystals and could complex with intrinsic V_H⁻ point defects to form Al_K²⁺ + 2V_H⁻ cluster defects. The linear absorption spectra indicate that the presence of Al³⁺ ions has minimal impact on the linear absorption of KDP crystals, aligning well with the experimental findings. And Al³⁺ ions could cause a slight shortening of the band gap of KDP crystals. However, these ions could bring significant deformations of O-H bonds. As the concentration of Al³⁺ ions increase, more O-H bonds linking to PO₄ groups are distorted in KDP crystals. As a result, the structural instability could be fast enhanced with increasing the defect concentration. Therefore, high concentrations of Al³⁺ ions could cause the instability of the crystal structure, which finally affects the laser-induced damage resistance of the KDP crystals. This manuscript contributes to a more comprehensive understanding of the physical mechanisms by which different impurity ions affect the optical properties of KDP crystals. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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11 pages, 2719 KiB

Open AccessArticle

Site Occupancy Preference and Magnetic Properties in Nd₂(Fe,Co)₁₄B

by Xubo Liu and Ikenna C. Nlebedim

Crystals 2024, 14(4), 370; https://doi.org/10.3390/cryst14040370 - 16 Apr 2024

Viewed by 489

Abstract

Partial replacement of Fe by Co is an effective method to increase Curie temperature (T_C), which improves the thermal stability of magnetic properties in Nd₂Fe₁₄B-based permanent magnets. The correlation between Fe substitution and magnetic properties has been studied in Nd₂(Fe,Co)₁₄B via a first-principles calculation. The calculated Fe substitution energies indicate that the Co atoms avoid the 8j₂ site, which agrees with the experiments. The Co atoms are ferromagnetically coupled with Fe sublattice and show magnetic moments of about 1.2 to 1.7 μ_B at different crystallographic sites, less than that of Fe (2.1–2.7 μ_B), resulting in the decrease in total magnetization at ground state (0 K) with increasing Co content. The effective exchange interaction parameter, derived from the energy difference between varied magnetic structures, increases from 7.8 meV to 17.0 meV with increasing Co content from x = 0 to x = 14 in Nd₂Fe_14−xCo_xB. This change in the effective exchange interaction parameter is responsible for the enhancement of T_C in Nd₂(Fe,Co)₁₄B. The total magnetization at 300 K, derived from mean-field theory, shows a peak maximum value at x = 1 in Nd₂Fe_14−xCo_xB. The phenomenon results from the interplay between the reduction of the magnetic moment in the Fe(Co) sublattice and the enhancement of T_C with increasing Co content. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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16 pages, 4576 KiB

Open AccessArticle

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

by Tuo Ye, Lan Lin, Zixiong Ruan, Touwen Fan, Yuanzhi Wu and Dongchu Chen

Crystals 2024, 14(1), 35; https://doi.org/10.3390/cryst14010035 - 27 Dec 2023

Viewed by 812

Abstract

Based on first-principles calculations, the effects of substitutional defects of the 3d–5d transition metal elements TM_Al on the stability and thermal conductivity of the aluminum matrix were investigated. The results show that with an increase in the atomic number of TM, the defect-forming energy E_f of TM_Al exhibits a periodic change feature, which depends on the valence electron configuration of the TM elements. The thermodynamic property parameters calculated with the Debye theory show that the addition of TM atoms does not change the stability of an Al system and can effectively reduce the thermal expansion coefficient of the material. But the equilibrium lattice constant a₀ of Al-TM_Al supercells changes very little. As the temperature increases, the relaxation time τ decreases, and both the electronic thermal conductivity κ_e and the total thermal conductivity κ decrease at the temperature range of 100–200 K, followed by a small increase or decrease. Because the lattice thermal conductivity κ_l is very small in the whole temperature range, the changes in electronic thermal conductivity and total thermal conductivity are basically the same. Moreover, when 1 at.% TM was added at both 300 K and 600 K, it was found that the influence of TM solute atoms on the thermal conductivity κ of Al was much greater than that of the second-phase particles. For solid solution atoms, Pd and Pt atoms have the greatest influence on the thermal conductivity of pure Al. This work is helpful for designing high-performance, heat-resistant Al-based alloys. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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11 pages, 3330 KiB

Open AccessArticle

Ultrahigh-Density Superhard Hexagonal BN and SiC with Quartz Topology from Crystal Chemistry and First Principles

by Samir F. Matar and Vladimir L. Solozhenko

Crystals 2023, 13(10), 1498; https://doi.org/10.3390/cryst13101498 - 14 Oct 2023

Cited by 2 | Viewed by 834

Abstract

Based on superdense C₆ with a quartz (qtz) topology, new ultrahigh-density hexagonal binary phases, qtz BN and qtz SiC, were identified via full geometry structure relaxations and ground state energies using calculations based on the quantum density functional theory (DFT) with a gradient GGA exchange–correlation XC functional. Like qtz C₆, with respect to diamond, the resulting binary qtz BN and qtz SiC were found to be less cohesive than cubic BN and cubic SiC, respectively, but were confirmed to be mechanically (elastic constants) and dynamically (phonon band structures) stable. Higher densities of the new phases correlate with higher hardness values compared to cubic BN and cubic SiC. In contrast to the regular tetrahedra that characterize the cubic BN and SiC phases, the corner-sharing tetrahedra in the new phases are distorted, which accounts for their exceptional density and hardness. All three qtz phases were found to be semiconducting to insulators, with reduced band gaps compared to diamond, cubic BN, and cubic SiC. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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11 pages, 2359 KiB

Open AccessArticle

A Computational Study on Polar ABiO₃ (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

by Florina Ștefania Rus and João Nuno Gonçalves

Crystals 2023, 13(9), 1403; https://doi.org/10.3390/cryst13091403 - 21 Sep 2023

Viewed by 659

Abstract

Bismuth-based oxides with chemical formula ABiO₃, where A = Ca, Zn, Mg, have been recently synthesized and suggested to host ferroelectricity. As these materials possess favorable optical properties, the presence of ferroelectricity with large polarization would further enhance the possible applications, for example, in photovoltaics by improving the separation of charge carriers. In this work, first-principles Density Functional Theory (DFT) calculations are performed to study the relative stability of the different polymorphs and to investigate the structural, electronic, and ferroelectric properties. Furthermore, the effect of compressive and tensile in-plane strain on the polarization and electronic properties is also considered. Our study suggests that CaBiO₃ should have a large electric polarization (1.8 C/m²) comparable to the one of BiFeO₃. Interestingly, the very high polarization appears with only slightly anomalous values of Born effective charges, which would point out a dominant ionic contribution. Our results call for further studies, both from experimental and theoretical sides, to confirm the large electric polarization CaBiO₃ predicted in this work. For ZnBiO₃ and MgBiO₃, we have demonstrated that, up to large values of strain, the perovskite structure retains favorable ferroelectric and electronic (band gap) properties. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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14 pages, 3479 KiB

Open AccessArticle

First-Principles Study on the Mechanical Properties of Gd-Doped BCZT Ceramics

by Haojie Yue, Kailing Fang, Kun Guo, Shifeng Guo and Francis Eng Hock Tay

Crystals 2023, 13(9), 1305; https://doi.org/10.3390/cryst13091305 - 26 Aug 2023

Viewed by 922

Abstract

Due to their remarkable piezoelectric characteristics, (BaCa)(ZrTi)O₃ (BCZT) ceramics exhibit vast potential for being employed in cutting-edge electromechanical apparatus. Extensive experimental studies have been conducted to better meet the practical needs of BCZT-based materials, focusing on their mechanical performance. However, there is a serious lack of research on the theoretical computational aspects. Here, first-principles calculations were utilized to evaluate the mechanical properties of BCZT-xGd ceramics. The structural models were established using the virtual crystal approximation (VCA) method. The investigated compounds demonstrate structural and mechanical strength, as evidenced by their negative formation energies and adherence to the Born stability criteria. Compared to pure BCZT, the substitution of Gd leads to a significant enhancement in the system’s elasticity and stiffness. The BCZT-0.05Gd with B-site doping demonstrates the highest level of Vicker’s hardness (

H_{V}

), with the noteworthy observation that the inclusion of Gd concomitantly augments its machinability performance. Upon the incorporation of the Gd element, the anisotropic elasticity in the systems gradually transitions into isotropic elasticity, which favors a more uniform stress distribution and consequently reduces sensitivity to the formation and propagation of microcracks. These results indicate that BCZT-xGd exhibits potential for application in electromechanical systems. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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11 pages, 2446 KiB

Open AccessArticle

Crystal Chemistry and First Principles Studies of Novel Superhard Tetragonal C₇, C₅N₂, and C₃N₄

by Samir F. Matar and Vladimir L. Solozhenko

Crystals 2023, 13(7), 1111; https://doi.org/10.3390/cryst13071111 - 17 Jul 2023

Cited by 1 | Viewed by 859

Abstract

Tetragonal C₇, C₅N₂, and C₃N_4, characterized by mixed tetrahedral and trigonal atomic hybridizations, have been devised based on crystal chemistry rationale and structural optimization calculations within density functional theory (DFT). Substitution of C(sp²) and C(sp³) in C₇ for nitrogen yields α-C₅N₂ and β-C₅N₂, respectively, both of which are superhard, cohesive, and stable mechanically (elastic properties) and dynamically (phonon band structures). tet-C₃N₄ with both nitrogen sites within the C₇ structure was found to be cohesive and classified as ductile with a Vickers hardness of 65 GPa. Due to the delocalization of π electrons of the sp²-like hybridized atoms, metallic behavior characterizes all four phases. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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18 pages, 7147 KiB

Open AccessArticle

Si-Doped Nitrogenated Holey Graphene (C₂N) as a Promising Gas Sensor for O-Containing Volatile Organic Compounds (VOCs) and Ammonia

by Yang Liu, Chenxiao Ye, Hengxin Zhao, Kexin Lin, Xinrui Cao and Yuejie Ai

Crystals 2023, 13(5), 816; https://doi.org/10.3390/cryst13050816 - 14 May 2023

Cited by 1 | Viewed by 1418

Abstract

Two-dimensional (2D) crystalline materials have been regarded as promising sensor materials due to their large specific surface area, high sensitivity, and low cost. In the present work, based on the density functional theory (DFT) method, the sensor performance of novel silicon (Si)-doped nitrogenated holey graphene (SiC₂N) toward five typical VOCs (HCHO, CH₃OH, C₃H₆O, C₆H₆, and C₂HCl₃) and ammonia were systematically investigated. The results demonstrated that Si doping could effectively decrease the band gap of C₂N and simultaneously provide active sites for gas adsorption. Through comprehensive analyses of adsorption energies and electronic properties, the SiC₂N was found to exhibit high selectivity for O-containing VOCs (HCHO, CH₃OH, and C₃H₆O) and NH₃ via a covalent bond. Moreover, after the HCHO, CH₃OH, C₃H₆O, and NH₃ adsorption, the band gap of SiC₂N greatly decreases from 1.07 eV to 0.29, 0.13, 0.25, and 0.12 eV, respectively, which indicated the enhancement the conductivity and enabled the SiC₂N to be a highly sensitive resistive-type sensor. In addition, the SiC₂N possesses a short recovery time. For instance, the recovery time of HCHO desorbed from SiC₂N is 29.2 s at room temperature. Our work anticipates a wide range of potential applications of Si-doped C₂N for the detection of toxic VOCs and ammonia, and supplies a valuable reference for the development of C₂N-based gas sensors. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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13 pages, 6368 KiB

Open AccessEditor’s ChoiceArticle

Chemical Adsorption of HF, HCl, and H₂O onto YF₃ and Isostructural HoF₃ Surfaces by First Principles

by Jennifer Anders, Henrik Wiedenhaupt and Beate Paulus

Crystals 2023, 13(4), 555; https://doi.org/10.3390/cryst13040555 - 23 Mar 2023

Cited by 1 | Viewed by 1302

Abstract

The two elements, yttrium and holmium, form a geochemical twin pair as their cations possess equivalent ratios of charge to radius. However, despite their equal electrostatics, a subtle difference in their fluoride or chloride affinity is known within solutions. In this work, we investigated whether this affinity gap is also present within the solid phase and how it depends on the surface configuration. We modeled adsorptions onto β-YF₃ (waimirite) and isostructural β-HoF₃ by periodic density functional theory. To draw conclusions on the affinity toward fluoride and chloride vs. water, adsorbates of HF, HCl, or H₂O onto any of the four highly abundant surfaces of (010), (100), (011), and (101) were studied. Among others, the conformational landscape was explored by 200 ps of ab initio molecular dynamics. For stoichiometric surfaces of both MF₃, we indeed found stronger adsorptions for HF than HCl. All

(h k l) \cdot

H₂O showed slightly stronger adsorption energies for HoF₃, while for HF and HCl, the metal preferences varied by the surface. While (100) showed the strongest preference for HoF₃, (101) preferred YF₃ by the same magnitude. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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14 pages, 10662 KiB

Open AccessArticle

First-Principles Study of the Effects of Ti Content on Mechanical Properties and Microscopic Mechanism in Cu₂AlMn_1–xTi_x Alloys

by Kaiyang Zheng, Shuang Xu, Lisheng Liu and Jili Liu

Crystals 2023, 13(3), 466; https://doi.org/10.3390/cryst13030466 - 08 Mar 2023

Viewed by 1300

Abstract

It has been found that the addition of Ti can improve the strength of Cu-Al-Mn alloys and adjust their mechanical properties. However, the internal mechanism has not been fully understood. In order to clarify the influence of Ti content on the mechanical properties and microscopic mechanism of Cu-Al-Mn alloys, the mechanical, structural, and electronic properties of Cu₂AlMn_1–xTi_x (x = 0, 0.25, 0.50, 0.75, 1) alloys were studied by first-principles calculations. Results show that the substituted Ti prefers to occupy the Mn site directly due to the lower formation energy. With the increase of Ti substitution content, the L2₁ phase stability of the alloy improves. Moreover, the elastic modulus of the alloy increases and the anisotropy factor decreases. Further analysis shows that the proportion of antibonding states under the Fermi energy of the alloy decreases and the covalent bond is enhanced after Ti substitutes Mn, which is the main mechanism for the enhancement of stability and mechanical properties. Mulliken charges change little after Ti replaces Mn, indicating that Ti has little effect on the ionic bond strength. Full article

(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)

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