Search Results - "Rulis, Paul"

Electronic structure and optical conductivities of 20 MAX-phase compounds by Mo, Yuxiang, Rulis, Paul, Ching, W. Y.

“…The electronic structure and optical conductivities of 20 so-called MAX phases Ti sub(3) AC sub(2) (A = Al, Si, Ge), Ti sub(2) AC (A = Al, Ga, In, Si, Ge, Sn,…”
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Ab initio elastic properties and tensile strength of crystalline hydroxyapatite by Ching, W.Y., Rulis, Paul, Misra, A.

“…We report elastic constant calculation and a “theoretical” tensile experiment on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique…”
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First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals by Hasan, Sahib, Rulis, Paul, Ching, Wai-Yim

“…Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure,…”
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Electronic structure, stacking energy, partial charge, and hydrogen bonding in four periodic B-DNA models by Poudel, Lokendra, Rulis, Paul, Liang, Lei, Ching, W Y

“…We present a theoretical study of the electronic structure of four periodic B-DNA models labeled (AT)(10), (GC)(10), (AT)(5)(GC)(5), and (AT-GC)(5) where A…”
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The electronic structure and spectroscopic properties of 3C, 2H, 4H, 6H, 15R and 21R polymorphs of SiC by Ching, W.Y., Xu, Yong-Nian, Rulis, Paul, Ouyang, Lizhi

“…The electronic structure, bonding, and optical properties of six polymorphs of SiC: 3C, 2H, 4H, 6H, 15R, and 21R were studied by the density functional-based…”
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Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases by Weigand, Alysse, Rulis, Paul

“…We present here a novel technique to calculate partial contributions to the optical properties by atoms, elements, and layers. Following the same methodology…”
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Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases by Weigand, Alysse, Rulis, Paul

“…Here we present here a novel technique to calculate partial contributions to the optical properties by atoms, elements, and layers. Following the same…”
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Theoretical Prediction of the Structure and Properties of Cubic Spinel Nitrides by Ching, Wai-Yim, Mo, Shang-Di, Ouyang, Lizhi, Rulis, Paul, Tanaka, Isao, Yoshiya, Masato

“…The structure and properties of cubic spinel nitrides were investigated based on first‐principles theoretical calculations. The lattice constants, bulk moduli,…”
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Mechanism for amorphization of boron carbide B4C under uniaxial compression by Aryal, Sitaram, Rulis, Paul, Ching, W. Y.

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Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF) by Adhikari, Puja, Xiong, Mo, Li, Neng, Zhao, Xiujian, Rulis, Paul, Ching, Wai-Yim

“…Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the…”
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Intrinsic Mechanical Properties of 20 MAX-Phase Compounds by Ching, Wai-Yim, Mo, Yuxiang, Aryal, Sitaram, Rulis, Paul

“…The intrinsic mechanical properties of 20 MAX‐phase compounds are calculated using an ab initio method based on density functional theory. A stress versus…”
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Origin of the existence of inter‐granular glassy films in β‐Si 3 N 4 by Adhikari, Puja, Shafei, Layla, San, Saro, Rulis, Paul, Ching, Wai‐Yim

“…Inter‐granular glassy films (IGFs) are ubiquitous in structural ceramics and they play a critical role in defining their properties. The detailed origin of…”
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First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals by Hasan, Sahib, San, Saro, Baral, Khagendra, Li, Neng, Rulis, Paul, Ching, Wai-Yim

“…Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to…”
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Origin of the existence of inter‐granular glassy films in β‐Si3N4 by Adhikari, Puja, Shafei, Layla, San, Saro, Rulis, Paul, Ching, Wai‐Yim

“…Inter‐granular glassy films (IGFs) are ubiquitous in structural ceramics and they play a critical role in defining their properties. The detailed origin of…”
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First‐principles study in an inter‐granular glassy film model of silicon nitride by Ching, Wai‐Yim, Yoshiya, Masato, Adhikari, Puja, Rulis, Paul, Ikuhara, Yuichi, Tanaka, Isao

“…Based on a previously constructed intergranular glassy film (IGF) model for bulk silicon nitride, a large periodic model of 3864 atoms containing 2 grains of…”
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Ab initio investigation of hydrogen bonding and network structure in a supercooled model of water by Liang, Lei, Rulis, Paul, Ouyang, Lizhi, Ching, W. Y.

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Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2 by Walker, Benjamin, Dharmawardhana, Chamila C., Dari, Naseer, Rulis, Paul, Ching, Wai-Yim

“…Amorphous germania (a-GeO2) is an excellent glass former of great industrial and scientific importance. However, in comparison with a-SiO2, its structure and…”
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Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles by Rulis, Paul, Yao, Hongzhi, Ouyang, Lizhi, Ching, W. Y.

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Theoretical ELNES spectra of Si-K, Si-L, N-K, and O-K edges of an intergranular glassy film model in β-[Si.sub.3][N.sub.4] by Rulis, Paul, Ching, W.Y

“…A realistic atomic model of an intergranular glassy film (IGF) between the prismatic faces of crystalline β-[Si.sub.3][N.sub.4] has been used for ab initio…”
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Model creation and electronic structure calculation of amorphous hydrogenated boron carbide: a classical/ab initio hybrid approach by Belhadj-Larbi, Mohammed, Horn, Rachel Cramm, Rulis, Paul

“…Amorphous hydrogenated boron carbide (a-BC:H), grown by plasma enhanced chemical vapor deposition of orthocarborane precursors, is an amorphous molecular solid…”
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