First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction by Bei Xu, Changjun Zhu, Xiaomin He, Yuan Zang, Shenghuang Lin, Lianbi Li, Song Feng, Qianqian Lei

“…First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. …”
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First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

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Simulating the Helicase Enzymatic Action on ds-DNA: A First-Principles Molecular Dynamics Study by Angel Ivan Rodriguez-Leon, Cristian Ordóñez, Ruben Santamaria

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First principle investigation of Cr doping effect on the stability of NiFe2O4 by Tianhao Rui, Yulin Lan, Congyi Li, Haibin Zhang, Xiaojing Liu

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Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations by Paulo Siani, Enrico Bianchetti, Cristiana Di Valentin

“…In this work, we integrate first-principles calculations with mainstream force fields to construct and simulate atomistic models of pristine and biofunctionalized magnetite nanoparticles with quantum mechanical accuracy. …”
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Nonlinear Elasticity of Borocarbide Superconductor YNi2B2C: A First-Principles Study by Lili Liu, Cai Chen, Dingxing Liu, Zhengquan Hu, Gang Xu, Rui Wang

“…First-principles calculations combined with homogeneous deformation methods are used to investigate the second- and third-order elastic constants of YNi2B2C with tetragonal structure. …”
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Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 by D. H. Galván, R. Núñez-González, R. Rangel, P. Alemany, A. Posada-Amarillas

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First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure by Zhengquan Hu, Weiwei Xu, Cai Chen, Yufeng Wen, Lili Liu

“…The lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations. It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data. …”
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Prediction of thermal conductivity in CALF-20 with first-principles accuracy via machine learning interatomic potentials by Soham Mandal, Prabal K. Maiti

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New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations by V. I. Razumovskiy, D. Scheiber, I. M. Razumovskii, V. N. Butrim, A. S. Trushnikova, S. B. Varlamova, A. G. Beresnev

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The Milesian School: the Relationship between Religion and Philosophy by Mykolas Degutis

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First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters by Xiao Zhang, Bao-Xing Li, Zhi-wei Ma, Jiao-jiao Gu

“…The investigation on the structures, stabilities, and magnetism of NimAln (m=1–3, n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. …”
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Improved Reflectarray Phase-Only Synthesis Using the Generalized Intersection Approach with Dielectric Frame and First Principle of Equivalence by Daniel R. Prado, Manuel Arrebola, Marcos R. Pino, Fernando Las-Heras

“…It is formulated with the First Principle of Equivalence and takes into account a dielectric frame which is usually present to screw the reflectarray breadboard to the supporting structure. …”
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First-Principles Simulation of the Interaction Between DNA Nucleotides and One-Dimensional Carbon Chain in Electrical Based Sequencing by Zeina Salman, Jin-Woo Kim, Steve Tung

“…Collectively, the first-principles simulation results suggest the integration of a one-dimensional carbon chain with supporting nanofluidic designs can provide a viable approach towards the development of a compact, robust, and high-resolution DNA sequencing system.…”
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First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

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First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 by N. K. Omboga, C. O. Otieno, P. W. O. Nyawere

“…We present results on the first principle study of the elastic constants and the phonon dispersion of EuFe2As2 at zero pressure. …”
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First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner by Wang J., Du Y., Tao X., Ouyang Y., Zhang L., Chen Q., Engström A.

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First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs2Te photocathode by Gaoxue Wang, Jinlin Zhang, Chengkun Huang, Dimitre A. Dimitrov, Anna Alexander, Evgenya I. Simakov

“…In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs2Te. …”
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First-Principles-Based Structural and Mechanical Properties of Al₃Ni Under High Pressure by Chuncai Xiao, Baiyuan Yang, Zhangli Lai, Zhiquan Chen, Huaiyang Yang, Hui Wang, Yunzhi Zhou, Xianshi Zeng

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Revised direct bandgap and band parameters for AlP: hybrid-functional first-principles calculations vs experiment by Cónal Murphy, Eoin P. O’Reilly, Christopher A. Broderick

“…Critically, using hybrid-functional first-principles calculations, we find that the Γ6c–Γ8v bandgap is ∼1 eV larger than the widely assumed value of 3.63 eV. …”
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