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Journal : Makara Journal of Science

First-Principles Calculations of Thermoelectric Properties of Fe-Based Full- Heusler Fe2CuSi Nurlaela, Ai; Nanto, Dwi; Azhar, Anugrah; Yuniarti, Elvan; Kristiantoro, Tony; Dedi, Dedi
Makara Journal of Science Vol. 28, No. 3
Publisher : UI Scholars Hub

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Abstract

A first-principle study using density functional theory (DFT) and Boltzmann transport was conducted to evaluate the thermoelectric (TE) properties of an Fe-based full-Heusler alloy. The compound studied is Fe2CuSi with a Cu2MnAl-type structure. The electronic properties of Fe2CuSi were obtained using DFT calculations by running the Quantum ESPRESSO (QE) package. By contrast, TE properties, including electron thermal conductivity, electric conductivity, and Seebeck coefficient, were computed using a semi-empirical Boltzmann transport model solved through the BoltzTraP software at 50–1,500 K temperature range. The spin-orbit coupling effect on these properties was also evaluated, demonstrating notable effects on the results. Multiple electronic bands crossing the Fermi level for both spin directions were confirmed by the density of state curve, indicating the metallic behavior of Fe2CuSi. The magnitude of the figure of merit was determined by the Seebeck coefficient, electric conductivity, and electron thermal conductivity. In this study, the maximum dimensionless figure of merit was 0.027, reached at 1,000 K for the spin-down channel.
Co-Authors A.A. Ketut Agung Cahyawan W Abdul Karim Adi Candra, Adi Adibrata, Sudirman Adriyansyah, Nico Agus Budiman Akbar, Arham Hafidh Aldia, Dia Alfathoni, Muhammad Ali Mursid Alfian, Rizki Alqodri, Muhammad Faris Angelia, Fera Animah Animah Anjani, Nur Ardiansyah, Achmad Deny Arieya, Mhd. Dzaky Aryani, Lia Asep Najmurrokhman Asih, Wyjy Ami Asyari, Lutfi Azhar, Anugrah Azwar Manaf Bhakti, Bintang Surya Br. Sembiring, Elya Rosa Bronto Waluyo, Edy Tekat Budianto, Tri Budiawan, Irvan Citra Ayu, Citra Dariatno, Dedy Desviona, Nayla Dr.Ir. Yunianta, DEA Dwi Nanto, Dwi Edi Noersasongko Efendi, Muhammad Ichsan Ekasatya Aldila Afriansyah Elis Setiawati, Elis Estri Laras Arumingtyas Evitulistiono, Rizki Fakhri, Zul Febrianto Febrianto, Febrianto Fera, Fera Ferizal, Jemi Fitrianingsih Fitrianingsih Fredy Susanto Frihatini, Farida Fuad, Hilmi Gunawan, Robi Hafizah, Adisti Hakim, Zainul Hamdani . Hamid Hamid Hamidya, Nia Ghaniyyuya Hapid, Saca Dul Harahap, Ery Heryanto, Agus Husnia, Siti Ida Ayu Ari Angreni Indri Hendarti Iqbal, Muchamad Jaelani, Alan Joni Kusnadi Julianti, Muhammad Ramaddan Julyanto, Mohamad Fallah Kaban, Ani Rahmadhani Khoir, Fajar Komarullah, Umam Kristian, Wayan Kurnia Rusmiyati Kurnia, Asep Kusnadi, Yadi kusnandar kusnandar Kusumawardani2, Ika Nuraeni La Ode Wahidin Labib, Mayzia Khusnul Lailatul Husna Lukman, Mustika M, Liliek Teja M. Bucci Ryando M. Yogi Riyantama Isjoni Mariana, Arni Retno Mariana, Arnie R Marjohan Marjohan Maulana, Eka Mawardi, Aldi Mubarok, Ahmad Riziq Muflih, Muflih Muhajiroh, Wahdah MUHAMMAD MAHATIR Muhammad Qolbi Shobri Mulidan, Mulidan Mulyani, R. Henny Mustofa, Siti Maisaroh Nanang Sudrajat, Nanang Ngadino, Muflih Novrita Idayanti Nur'aeni, Siti Nur, Muh. Awal Nurlaela, Ai Nurmaesah, Nunung Nurtantio, Pulung Paliama, Marchelino Perangin-angin, Robet Prabowo, Muhammad Luthfi Pujiono Pujiono Puput Puspito Rini Rachmana, Tyo Rakhmawati, Mei Nur Raya, Makmur Ritawan, Ritawan Riyanti, Nova Rosita Dewati, Rosita Rumra, M. Gadafi S, Stepanus Sahala Sahabuddin, Munawir Saifuddin A Pikahulan, Muis Sakuroh, Lilis Sandri, Sandri Sapriyadi, Wandi Sarbino Sarbino Sembiring, Yoka Ferguson Septiananingrum, Linda Septiyani, Ardita Septiyani, Nuke Setiaji, Rikki Setiawan, Ayat Sibagariang, Irawati Sidik, Achmad Sihombing, Lastiar Apriliani Sirait, Rosana Junita Siregar, Maya Ardilla Siregar, Resya Tiranda Soeleman, Arief Soelistary, Hesti Triana Sofyan Sofyan Solly Aryza Susanto, Evita Ayu Ekarini Sutarman Sutarman Syamsul, Darwin syanif, hanafiah Syhabudin, Abu TAKDIR SAILI Tarigan, Rahmawati Tiara Anggraeni, Tiara Tina Sri Sumartini, Tina Sri TITI RACHMI, TITI Tony Kristiantoro, Tony Triono Triono Tullah, Rahmat Utomo, Dela Wahyu Adi Wahyu Adi Wahyu Ramadhan Waluyo, Edy Tekat Bronto Wibawa, Yuzan Fudhaili Tri Wicaksono, Ilham Winda Noviana, Winda Yos Wahyu Harinta Yosalina, Harli Yuniarti, Elvan Yusa, Yusa Yusmanto, Hardi Yusuf, Reva Faturahman Zainal, Yuda Bakti Zulfakar, Zulfakar